(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

C35H36F4N4O6S — CID 172618384

IUPAC(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
SMILESCN1CCN(c2cc(S(=O)(=O)N(C)c3ccc([C@H]4CCC[C@@H](C(=O)Nc5ccc(C(F)(F)F)cc5F)[C@@H]4C(=O)O)cc3)cc3ccoc23)CC1
InChIInChI=1S/C35H36F4N4O6S/c1-41-13-15-43(16-14-41)30-20-25(18-22-12-17-49-32(22)30)50(47,48)42(2)24-9-6-21(7-10-24)26-4-3-5-27(31(26)34(45)46)33(44)40-29-11-8-23(19-28(29)36)35(37,38)39/h6-12,17-20,26-27,31H,3-5,13-16H2,1-2H3,(H,40,44)(H,45,46)/t26-,27-,31-/m1/s1
InChIKeyHTRRLBDGSCUOPI-MMXANPLTSA-N
MW716.75 g/mol
LogP6.39
Rot. Bonds8

About (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

(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 (PubChem CID 172618384) has the molecular formula C35H36F4N4O6S and a molecular weight of 716.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172618384
Molecular FormulaC35H36F4N4O6S
Molecular Weight716.75 g/mol
Exact Mass716.23
IUPAC Name(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
SMILESCN1CCN(c2cc(S(=O)(=O)N(C)c3ccc([C@H]4CCC[C@@H](C(=O)Nc5ccc(C(F)(F)F)cc5F)[C@@H]4C(=O)O)cc3)cc3ccoc23)CC1
InChIInChI=1S/C35H36F4N4O6S/c1-41-13-15-43(16-14-41)30-20-25(18-22-12-17-49-32(22)30)50(47,48)42(2)24-9-6-21(7-10-24)26-4-3-5-27(31(26)34(45)46)33(44)40-29-11-8-23(19-28(29)36)35(37,38)39/h6-12,17-20,26-27,31H,3-5,13-16H2,1-2H3,(H,40,44)(H,45,46)/t26-,27-,31-/m1/s1
InChIKeyHTRRLBDGSCUOPI-MMXANPLTSA-N
XLogP6.39
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.75
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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,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-[[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-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]-2-fluorophenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 172618323
(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
(1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-(4-thiophen-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 172618552
(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
(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-[[(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
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-(4-cyanothiophen-3-yl)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 172618274
(5S,6R,7R)-2-ethyl-7-[[6-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoyl]-5-[4-[methyl-[(1,2,3-trimethyl-2H-imidazo[4,5-b]pyridin-6-yl)sulfonyl]amino]phenyl]spiro[2.5]octane-6-carboxylic acid
CID 172617754

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCN(c2cc(S(=O)(=O)N(C)c3ccc([C@H]4CCC[C@@H](C(=O)Nc5ccc(C(F)(F)F)cc5F)[C@@H]4C(=O)O)cc3)cc3ccoc23)CC1.
What is the InChIKey of (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?
The InChIKey is HTRRLBDGSCUOPI-MMXANPLTSA-N. The full InChI is InChI=1S/C35H36F4N4O6S/c1-41-13-15-43(16-14-41)30-20-25(18-22-12-17-49-32(22)30)50(47,48)42(2)24-9-6-21(7-10-24)26-4-3-5-27(31(26)34(45)46)33(44)40-29-11-8-23(19-28(29)36)35(37,38)39/h6-12,17-20,26-27,31H,3-5,13-16H2,1-2H3,(H,40,44)(H,45,46)/t26-,27-,31-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 716.75 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172618384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).