(1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-(4-thiophen-2-ylphenyl)cyclohexane-1-carboxylic acid

C25H21F4NO3S — CID 172618552

IUPAC(1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-(4-thiophen-2-ylphenyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](c2ccc(-c3cccs3)cc2)CCC[C@H]1C(=O)Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C25H21F4NO3S/c26-19-13-16(25(27,28)29)10-11-20(19)30-23(31)18-4-1-3-17(22(18)24(32)33)14-6-8-15(9-7-14)21-5-2-12-34-21/h2,5-13,17-18,22H,1,3-4H2,(H,30,31)(H,32,33)/t17-,18-,22-/m1/s1
InChIKeyACYONOGYGNNTHP-JBYIUTFZSA-N
MW491.51 g/mol
LogP6.80
Rot. Bonds5

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

(1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-(4-thiophen-2-ylphenyl)cyclohexane-1-carboxylic acid (PubChem CID 172618552) has the molecular formula C25H21F4NO3S and a molecular weight of 491.51 g/mol. Its IUPAC name is (1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-(4-thiophen-2-ylphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-(4-thiophen-2-ylphenyl)cyclohexane-1-carboxylic acid
PubChem CID172618552
Molecular FormulaC25H21F4NO3S
Molecular Weight491.51 g/mol
Exact Mass491.12
IUPAC Name(1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-(4-thiophen-2-ylphenyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](c2ccc(-c3cccs3)cc2)CCC[C@H]1C(=O)Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C25H21F4NO3S/c26-19-13-16(25(27,28)29)10-11-20(19)30-23(31)18-4-1-3-17(22(18)24(32)33)14-6-8-15(9-7-14)21-5-2-12-34-21/h2,5-13,17-18,22H,1,3-4H2,(H,30,31)(H,32,33)/t17-,18-,22-/m1/s1
InChIKeyACYONOGYGNNTHP-JBYIUTFZSA-N
XLogP6.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S,6R)-2-[4-(4-cyanothiophen-3-yl)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 172618274
(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-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
(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
2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
CID 81007862
(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
(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-[[(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
(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
trans-(1S,2S)-2-[5-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclopentane-1-carboxylic acid
CID 69239536
1-[2-[4-(trifluoromethyl)phenyl]cyclopentyl]propan-1-one
CID 150328883

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-(4-thiophen-2-ylphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-(4-thiophen-2-ylphenyl)cyclohexane-1-carboxylic acid (CID 172618552) is (1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-(4-thiophen-2-ylphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-(4-thiophen-2-ylphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-(4-thiophen-2-ylphenyl)cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1[C@@H](c2ccc(-c3cccs3)cc2)CCC[C@H]1C(=O)Nc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of (1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-(4-thiophen-2-ylphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is ACYONOGYGNNTHP-JBYIUTFZSA-N. The full InChI is InChI=1S/C25H21F4NO3S/c26-19-13-16(25(27,28)29)10-11-20(19)30-23(31)18-4-1-3-17(22(18)24(32)33)14-6-8-15(9-7-14)21-5-2-12-34-21/h2,5-13,17-18,22H,1,3-4H2,(H,30,31)(H,32,33)/t17-,18-,22-/m1/s1.
What are the key properties of (1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-(4-thiophen-2-ylphenyl)cyclohexane-1-carboxylic acid?
(1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-(4-thiophen-2-ylphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 491.51 g/mol, XLogP of 6.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-(4-thiophen-2-ylphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172618552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).