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

C31H29F5N4O5S — CID 172618323

IUPAC(1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]-2-fluorophenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1nc2cc(S(=O)(=O)N(C)c3ccc([C@H]4CCC[C@@H](C(=O)Nc5ccc(C(F)(F)F)cc5F)[C@@H]4C(=O)O)c(F)c3)ccc2n1C
InChIInChI=1S/C31H29F5N4O5S/c1-16-37-26-15-19(9-12-27(26)39(16)2)46(44,45)40(3)18-8-10-20(23(32)14-18)21-5-4-6-22(28(21)30(42)43)29(41)38-25-11-7-17(13-24(25)33)31(34,35)36/h7-15,21-22,28H,4-6H2,1-3H3,(H,38,41)(H,42,43)/t21-,22-,28-/m1/s1
InChIKeyFJJGDLDZRNMHFU-DQCZWYHMSA-N
MW664.65 g/mol
LogP6.23
Rot. Bonds7

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

(1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]-2-fluorophenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 172618323) has the molecular formula C31H29F5N4O5S and a molecular weight of 664.65 g/mol. Its IUPAC name is (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]-2-fluorophenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]-2-fluorophenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID172618323
Molecular FormulaC31H29F5N4O5S
Molecular Weight664.65 g/mol
Exact Mass664.18
IUPAC Name(1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]-2-fluorophenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1nc2cc(S(=O)(=O)N(C)c3ccc([C@H]4CCC[C@@H](C(=O)Nc5ccc(C(F)(F)F)cc5F)[C@@H]4C(=O)O)c(F)c3)ccc2n1C
InChIInChI=1S/C31H29F5N4O5S/c1-16-37-26-15-19(9-12-27(26)39(16)2)46(44,45)40(3)18-8-10-20(23(32)14-18)21-5-4-6-22(28(21)30(42)43)29(41)38-25-11-7-17(13-24(25)33)31(34,35)36/h7-15,21-22,28H,4-6H2,1-3H3,(H,38,41)(H,42,43)/t21-,22-,28-/m1/s1
InChIKeyFJJGDLDZRNMHFU-DQCZWYHMSA-N
XLogP6.23
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.65
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(1R,2S,6R)-2-[4-[[1,2-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-5-yl]sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 172617882
(1R,2S,6R)-2-[4-[benzenesulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 172618028
(1R,2S,6R)-2-[4-[(4-fluoro-1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 172618616
benzyl (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-oxocyclohexane-1-carboxylate
CID 172618815
(1R,2S,6R)-2-[4-[1-benzofuran-5-ylsulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 172618403
(1R,2S,4R,6R)-2-[4-[(2,3-dimethylimidazo[4,5-b]pyridin-6-yl)sulfonyl-methylamino]phenyl]-4-ethoxy-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 172618771
(1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-[4-[methyl-[[7-(4-methylpiperazin-1-yl)-1-benzofuran-5-yl]sulfonyl]amino]phenyl]cyclohexane-1-carboxylic acid
CID 172618384
[3-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl] 2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-phenoxybenzoate
CID 172618027
cadmium;(2R)-3-[N-[(E)-2-(1,2-dimethylbenzimidazol-5-yl)ethenyl]-C-methanimidoylcarbonimidoyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(1-hydroxyethenyl)cyclohexane-1-carboxamide;ethane;N-methylmethanamine
CID 172618557
3-[4-(1,2-dimethylbenzimidazol-5-yl)-2-methylphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine
CID 172618080
(1R,2S,6R)-2-[4-[[(E)-[2-amino-1-methyl-7-[(3S)-1-methylpiperidin-3-yl]benzimidazol-5-yl]-ethylidene-λ4-sulfanyl]-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 172617664

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]-2-fluorophenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]-2-fluorophenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 172618323) is (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]-2-fluorophenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]-2-fluorophenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]-2-fluorophenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is Cc1nc2cc(S(=O)(=O)N(C)c3ccc([C@H]4CCC[C@@H](C(=O)Nc5ccc(C(F)(F)F)cc5F)[C@@H]4C(=O)O)c(F)c3)ccc2n1C.
What is the InChIKey of (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]-2-fluorophenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is FJJGDLDZRNMHFU-DQCZWYHMSA-N. The full InChI is InChI=1S/C31H29F5N4O5S/c1-16-37-26-15-19(9-12-27(26)39(16)2)46(44,45)40(3)18-8-10-20(23(32)14-18)21-5-4-6-22(28(21)30(42)43)29(41)38-25-11-7-17(13-24(25)33)31(34,35)36/h7-15,21-22,28H,4-6H2,1-3H3,(H,38,41)(H,42,43)/t21-,22-,28-/m1/s1.
What are the key properties of (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]-2-fluorophenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
(1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]-2-fluorophenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 664.65 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]-2-fluorophenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172618323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).