(1R,2S,6R)-2-[4-(4-cyanothiophen-3-yl)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C26H20F4N2O3S — CID 172618274

IUPAC(1R,2S,6R)-2-[4-(4-cyanothiophen-3-yl)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1cscc1-c1ccc([C@H]2CCC[C@@H](C(=O)Nc3ccc(C(F)(F)F)cc3F)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C26H20F4N2O3S/c27-21-10-17(26(28,29)30)8-9-22(21)32-24(33)19-3-1-2-18(23(19)25(34)35)14-4-6-15(7-5-14)20-13-36-12-16(20)11-31/h4-10,12-13,18-19,23H,1-3H2,(H,32,33)(H,34,35)/t18-,19-,23-/m1/s1
InChIKeyIYFJVCXFVZAWAM-DNVFCKCGSA-N
MW516.52 g/mol
LogP6.67
Rot. Bonds5

About (1R,2S,6R)-2-[4-(4-cyanothiophen-3-yl)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

(1R,2S,6R)-2-[4-(4-cyanothiophen-3-yl)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 172618274) has the molecular formula C26H20F4N2O3S and a molecular weight of 516.52 g/mol. Its IUPAC name is (1R,2S,6R)-2-[4-(4-cyanothiophen-3-yl)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,6R)-2-[4-(4-cyanothiophen-3-yl)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID172618274
Molecular FormulaC26H20F4N2O3S
Molecular Weight516.52 g/mol
Exact Mass516.11
IUPAC Name(1R,2S,6R)-2-[4-(4-cyanothiophen-3-yl)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1cscc1-c1ccc([C@H]2CCC[C@@H](C(=O)Nc3ccc(C(F)(F)F)cc3F)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C26H20F4N2O3S/c27-21-10-17(26(28,29)30)8-9-22(21)32-24(33)19-3-1-2-18(23(19)25(34)35)14-4-6-15(7-5-14)20-13-36-12-16(20)11-31/h4-10,12-13,18-19,23H,1-3H2,(H,32,33)(H,34,35)/t18-,19-,23-/m1/s1
InChIKeyIYFJVCXFVZAWAM-DNVFCKCGSA-N
XLogP6.67
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.52
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-cyanothiophen-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172618586
(1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-(4-thiophen-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 172618552
(1R,2S,6R)-2-[4-[benzenesulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 172618028
3-[4-(4-cyano-3-pyridinyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172618118
(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-[(4-fluoro-1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 172618616
(2R)-2-(4-bromo-3-cyanophenyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide
CID 172618199
(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
(1S,2R,4R,6S)-2-(4-bromophenyl)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-4-(oxan-4-ylmethoxy)cyclohexane-1-carboxylic acid
CID 172618799
(2R)-5-cyano-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-[4-(methylamino)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172618621
2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
CID 81007862
trans-(1S,2S)-2-[2-cyano-4-(trifluoromethyl)anilino]cyclopentane-1-carboxamide
CID 97236999

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R)-2-[4-(4-cyanothiophen-3-yl)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2S,6R)-2-[4-(4-cyanothiophen-3-yl)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 172618274) is (1R,2S,6R)-2-[4-(4-cyanothiophen-3-yl)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,6R)-2-[4-(4-cyanothiophen-3-yl)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2S,6R)-2-[4-(4-cyanothiophen-3-yl)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is N#Cc1cscc1-c1ccc([C@H]2CCC[C@@H](C(=O)Nc3ccc(C(F)(F)F)cc3F)[C@@H]2C(=O)O)cc1.
What is the InChIKey of (1R,2S,6R)-2-[4-(4-cyanothiophen-3-yl)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is IYFJVCXFVZAWAM-DNVFCKCGSA-N. The full InChI is InChI=1S/C26H20F4N2O3S/c27-21-10-17(26(28,29)30)8-9-22(21)32-24(33)19-3-1-2-18(23(19)25(34)35)14-4-6-15(7-5-14)20-13-36-12-16(20)11-31/h4-10,12-13,18-19,23H,1-3H2,(H,32,33)(H,34,35)/t18-,19-,23-/m1/s1.
What are the key properties of (1R,2S,6R)-2-[4-(4-cyanothiophen-3-yl)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
(1R,2S,6R)-2-[4-(4-cyanothiophen-3-yl)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 516.52 g/mol, XLogP of 6.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R)-2-[4-(4-cyanothiophen-3-yl)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172618274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).