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177707-12-9 | 4-Quinolinecarboxamide, N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]-4-piperidinyl]-
CAS No: 177707-12-9 Catalog No: AG0025GO MDL No:MFCD00947328
Product Description
Catalog Number:
AG0025GO
Chemical Name:
4-Quinolinecarboxamide, N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]-4-piperidinyl]-
CAS Number:
177707-12-9
Molecular Formula:
C31H24ClF6N3O2
Molecular Weight:
619.9846
MDL Number:
MFCD00947328
IUPAC Name:
N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]quinoline-4-carboxamide
InChI:
InChI=1S/C31H24ClF6N3O2/c32-22-7-5-18(6-8-22)13-24-17-23(40-28(42)26-9-11-39-27-4-2-1-3-25(26)27)10-12-41(24)29(43)19-14-20(30(33,34)35)16-21(15-19)31(36,37)38/h1-9,11,14-16,23-24H,10,12-13,17H2,(H,40,42)/t23-,24+/m0/s1
InChI Key:
NXLUTEDAEFXMQR-BJKOFHAPSA-N
SMILES:
Clc1ccc(cc1)C[C@@H]1C[C@H](CCN1C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)c1ccnc2c1cccc2
UNII:
987K1SBI71
Properties
Complexity:
950
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
619.146g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
619.992g/mol
Monoisotopic Mass:
619.146g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
62.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.6
Literature
| Title | Journal |
|---|---|
| Non-peptide NK1 receptor ligands based on the 4-phenylpyridine moiety. | Bioorganic & medicinal chemistry 20110401 |
| Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors. | Journal of medicinal chemistry 20081113 |
| The NK1 receptor antagonist NKP608 lacks anxiolytic-like activity in Swiss-Webster mice exposed to the elevated plus-maze. | Behavioural brain research 20040923 |
| Expression of functional neurokinin-1 receptors in regenerative glands during gastric wound healing in rodents. | Gastroenterology 20040301 |
| Effect of a novel NK1 receptor selective antagonist (NKP608) on citric acid induced cough and airway obstruction. | Pulmonary pharmacology & therapeutics 20040101 |
| Comparison of the functional blockade of rat substance P (NK1) receptors by GR205171, RP67580, SR140333 and NKP-608. | Neuropharmacology 20030801 |
| Anxiolytic effect of NKP608, a NK1-receptor antagonist, in the social investigation test in gerbils. | Behavioural brain research 20020718 |
| Antagonism by NKP608 of substance P-induced plasma protein exudation in a novel preparation of perfused trachea in rats and guinea-pigs in vivo. | Inflammation research : official journal of the European Histamine Research Society ... [et al.] 20020701 |
| Pharmacological and endocrinological characterisation of stress-induced hyperthermia in singly housed mice using classical and candidate anxiolytics (LY314582, MPEP and NKP608). | European journal of pharmacology 20020125 |
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