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Home > Fluorides > 924762-99-2
924762-99-2 | 1-{5-[(4-benzylpiperidin-1-yl)sulfonyl]-2-methoxyphenyl}-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazine
CAS No: 924762-99-2 Catalog No: AG01FKVG MDL No:
Product Description
Catalog Number:
AG01FKVG
Chemical Name:
1-{5-[(4-benzylpiperidin-1-yl)sulfonyl]-2-methoxyphenyl}-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazine
CAS Number:
924762-99-2
Molecular Formula:
C31H33F4N3O4S
Molecular Weight:
619.6700
IUPAC Name:
[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone
InChI:
InChI=1S/C31H33F4N3O4S/c1-42-29-10-8-25(43(40,41)38-13-11-23(12-14-38)19-22-5-3-2-4-6-22)21-28(29)36-15-17-37(18-16-36)30(39)26-9-7-24(32)20-27(26)31(33,34)35/h2-10,20-21,23H,11-19H2,1H3
InChI Key:
AJNUPLLFTGPCAQ-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1N1CCN(CC1)C(=O)c1ccc(cc1C(F)(F)F)F)S(=O)(=O)N1CCC(CC1)Cc1ccccc1
Properties
Complexity:
1020
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
619.213g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
619.676g/mol
Monoisotopic Mass:
619.213g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
78.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
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