2-[(1R,3S,4R)-4-[3-methylbutyl(1,3-thiazol-2-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid

C24H31F3N2O2S — CID 53346410

IUPAC2-[(1R,3S,4R)-4-[3-methylbutyl(1,3-thiazol-2-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESCC(C)CCN(Cc1nccs1)[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H31F3N2O2S/c1-16(2)9-11-29(15-22-28-10-12-32-22)21-8-3-17(14-23(30)31)13-20(21)18-4-6-19(7-5-18)24(25,26)27/h4-7,10,12,16-17,20-21H,3,8-9,11,13-15H2,1-2H3,(H,30,31)/t17-,20+,21-/m1/s1
InChIKeyOIPZGLZPJJMPTK-JRGCBEDISA-N
MW468.59 g/mol
LogP6.44
Rot. Bonds9

About 2-[(1R,3S,4R)-4-[3-methylbutyl(1,3-thiazol-2-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid

2-[(1R,3S,4R)-4-[3-methylbutyl(1,3-thiazol-2-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (PubChem CID 53346410) has the molecular formula C24H31F3N2O2S and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-[(1R,3S,4R)-4-[3-methylbutyl(1,3-thiazol-2-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S,4R)-4-[3-methylbutyl(1,3-thiazol-2-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
PubChem CID53346410
Molecular FormulaC24H31F3N2O2S
Molecular Weight468.59 g/mol
Exact Mass468.21
IUPAC Name2-[(1R,3S,4R)-4-[3-methylbutyl(1,3-thiazol-2-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESCC(C)CCN(Cc1nccs1)[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H31F3N2O2S/c1-16(2)9-11-29(15-22-28-10-12-32-22)21-8-3-17(14-23(30)31)13-20(21)18-4-6-19(7-5-18)24(25,26)27/h4-7,10,12,16-17,20-21H,3,8-9,11,13-15H2,1-2H3,(H,30,31)/t17-,20+,21-/m1/s1
InChIKeyOIPZGLZPJJMPTK-JRGCBEDISA-N
XLogP6.44
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(3-Methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 86301830
3-[3-(2-Methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 86299861
3-[3-(3-Tert-butylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 86301828
3-[3-(2,3-Dimethylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 86301986
3-(3-Phenylphenyl)-3-(1,3-thiazol-2-yl)propanoic acid
CID 86301987
3-[3-[2-Fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 86302133
3-[3-(4-Fluorophenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 86302134
2-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 127022805
2-[(1R,3S,4R)-4-[cyclopentylmethyl(1,3-thiazol-4-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 53344887
2-[(1R,3S,4R)-4-[(4-ethyl-1,3-thiazol-2-yl)methyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 53345349
(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
CID 59963231
3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
CID 59963333

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4R)-4-[3-methylbutyl(1,3-thiazol-2-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,3S,4R)-4-[3-methylbutyl(1,3-thiazol-2-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (CID 53346410) is 2-[(1R,3S,4R)-4-[3-methylbutyl(1,3-thiazol-2-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,3S,4R)-4-[3-methylbutyl(1,3-thiazol-2-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,3S,4R)-4-[3-methylbutyl(1,3-thiazol-2-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is CC(C)CCN(Cc1nccs1)[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(1R,3S,4R)-4-[3-methylbutyl(1,3-thiazol-2-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The InChIKey is OIPZGLZPJJMPTK-JRGCBEDISA-N. The full InChI is InChI=1S/C24H31F3N2O2S/c1-16(2)9-11-29(15-22-28-10-12-32-22)21-8-3-17(14-23(30)31)13-20(21)18-4-6-19(7-5-18)24(25,26)27/h4-7,10,12,16-17,20-21H,3,8-9,11,13-15H2,1-2H3,(H,30,31)/t17-,20+,21-/m1/s1.
What are the key properties of 2-[(1R,3S,4R)-4-[3-methylbutyl(1,3-thiazol-2-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
2-[(1R,3S,4R)-4-[3-methylbutyl(1,3-thiazol-2-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid has a molecular weight of 468.59 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4R)-4-[3-methylbutyl(1,3-thiazol-2-ylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 53346410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).