(1S,4R,6S)-4-(4,4-difluoropiperidin-1-yl)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid

C37H39F6N5O5S — CID 172617888

IUPAC(1S,4R,6S)-4-(4,4-difluoropiperidin-1-yl)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCc1nc2cc(S(=O)(=O)N(C)c3ccc(C4C[C@@](C)(N5CCC(F)(F)CC5)C[C@H](C(=O)Nc5ccc(C(F)(F)F)cc5F)[C@H]4C(=O)O)cc3)ccc2n1C
InChIInChI=1S/C37H39F6N5O5S/c1-21-44-30-18-25(10-12-31(30)46(21)3)54(52,53)47(4)24-8-5-22(6-9-24)26-19-35(2,48-15-13-36(39,40)14-16-48)20-27(32(26)34(50)51)33(49)45-29-11-7-23(17-28(29)38)37(41,42)43/h5-12,17-18,26-27,32H,13-16,19-20H2,1-4H3,(H,45,49)(H,50,51)/t26?,27-,32-,35+/m0/s1
InChIKeyHBWLFDGOCIIOBA-KHORLIHTSA-N
MW779.80 g/mol
LogP7.19
Rot. Bonds8

About (1S,4R,6S)-4-(4,4-difluoropiperidin-1-yl)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid

(1S,4R,6S)-4-(4,4-difluoropiperidin-1-yl)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 172617888) has the molecular formula C37H39F6N5O5S and a molecular weight of 779.80 g/mol. Its IUPAC name is (1S,4R,6S)-4-(4,4-difluoropiperidin-1-yl)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6S)-4-(4,4-difluoropiperidin-1-yl)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID172617888
Molecular FormulaC37H39F6N5O5S
Molecular Weight779.80 g/mol
Exact Mass779.26
IUPAC Name(1S,4R,6S)-4-(4,4-difluoropiperidin-1-yl)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCc1nc2cc(S(=O)(=O)N(C)c3ccc(C4C[C@@](C)(N5CCC(F)(F)CC5)C[C@H](C(=O)Nc5ccc(C(F)(F)F)cc5F)[C@H]4C(=O)O)cc3)ccc2n1C
InChIInChI=1S/C37H39F6N5O5S/c1-21-44-30-18-25(10-12-31(30)46(21)3)54(52,53)47(4)24-8-5-22(6-9-24)26-19-35(2,48-15-13-36(39,40)14-16-48)20-27(32(26)34(50)51)33(49)45-29-11-7-23(17-28(29)38)37(41,42)43/h5-12,17-18,26-27,32H,13-16,19-20H2,1-4H3,(H,45,49)(H,50,51)/t26?,27-,32-,35+/m0/s1
InChIKeyHBWLFDGOCIIOBA-KHORLIHTSA-N
XLogP7.19
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.80
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,4R,6S)-4-(4,4-difluoropiperidin-1-yl)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S)-4-(4,4-difluoropiperidin-1-yl)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of (1S,4R,6S)-4-(4,4-difluoropiperidin-1-yl)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid (CID 172617888) is (1S,4R,6S)-4-(4,4-difluoropiperidin-1-yl)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,4R,6S)-4-(4,4-difluoropiperidin-1-yl)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,4R,6S)-4-(4,4-difluoropiperidin-1-yl)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid is Cc1nc2cc(S(=O)(=O)N(C)c3ccc(C4C[C@@](C)(N5CCC(F)(F)CC5)C[C@H](C(=O)Nc5ccc(C(F)(F)F)cc5F)[C@H]4C(=O)O)cc3)ccc2n1C.
What is the InChIKey of (1S,4R,6S)-4-(4,4-difluoropiperidin-1-yl)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is HBWLFDGOCIIOBA-KHORLIHTSA-N. The full InChI is InChI=1S/C37H39F6N5O5S/c1-21-44-30-18-25(10-12-31(30)46(21)3)54(52,53)47(4)24-8-5-22(6-9-24)26-19-35(2,48-15-13-36(39,40)14-16-48)20-27(32(26)34(50)51)33(49)45-29-11-7-23(17-28(29)38)37(41,42)43/h5-12,17-18,26-27,32H,13-16,19-20H2,1-4H3,(H,45,49)(H,50,51)/t26?,27-,32-,35+/m0/s1.
What are the key properties of (1S,4R,6S)-4-(4,4-difluoropiperidin-1-yl)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid?
(1S,4R,6S)-4-(4,4-difluoropiperidin-1-yl)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 779.80 g/mol, XLogP of 7.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S)-4-(4,4-difluoropiperidin-1-yl)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 172617888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).