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1266467-63-3 | 2(1H)-Isoquinolineacetamide, 3,4-dihydro-6,7-dimethoxy-N-methyl-α-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-, (αR,1R)-rel-
CAS No: 1266467-63-3 Catalog No: AG000T1X MDL No:MFCD22419385
Product Description
Catalog Number:
AG000T1X
Chemical Name:
2(1H)-Isoquinolineacetamide, 3,4-dihydro-6,7-dimethoxy-N-methyl-α-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-, (αR,1R)-rel-
CAS Number:
1266467-63-3
Molecular Formula:
C29H31F3N2O3
Molecular Weight:
512.5632
MDL Number:
MFCD22419385
IUPAC Name:
(2R)-2-[(1S)-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenylacetamide
InChI:
InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1
InChI Key:
DKMACHNQISHMDN-RPLLCQBOSA-N
SMILES:
CNC(=O)[C@H](N1CCc2c([C@H]1CCc1ccc(cc1)C(F)(F)F)cc(c(c2)OC)OC)c1ccccc1
UNII:
9KCW39P2EI
Properties
Complexity:
722
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
512.229g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
512.573g/mol
Monoisotopic Mass:
512.229g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
50.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6
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