2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid

C29H42F3NO2 — CID 53344779

IUPAC2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESO=C(O)C[C@@H]1CC[C@@H](N(CCC2CCCCC2)CC2CCCC2)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C29H42F3NO2/c30-29(31,32)25-13-11-24(12-14-25)26-18-23(19-28(34)35)10-15-27(26)33(20-22-8-4-5-9-22)17-16-21-6-2-1-3-7-21/h11-14,21-23,26-27H,1-10,15-20H2,(H,34,35)/t23-,26+,27-/m1/s1
InChIKeyYHJIUJQYNYMXRZ-DURWQBQJSA-N
MW493.65 g/mol
LogP7.89
Rot. Bonds9

About 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid

2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (PubChem CID 53344779) has the molecular formula C29H42F3NO2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
PubChem CID53344779
Molecular FormulaC29H42F3NO2
Molecular Weight493.65 g/mol
Exact Mass493.32
IUPAC Name2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESO=C(O)C[C@@H]1CC[C@@H](N(CCC2CCCCC2)CC2CCCC2)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C29H42F3NO2/c30-29(31,32)25-13-11-24(12-14-25)26-18-23(19-28(34)35)10-15-27(26)33(20-22-8-4-5-9-22)17-16-21-6-2-1-3-7-21/h11-14,21-23,26-27H,1-10,15-20H2,(H,34,35)/t23-,26+,27-/m1/s1
InChIKeyYHJIUJQYNYMXRZ-DURWQBQJSA-N
XLogP7.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid with MolForge

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Related Compounds

(R)-4-(4'-(2-(2-Methylpyrrolidin-1-yl)ethyl)biphenyl-4-yl)butanoic Acid
CID 78321360
4-Methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25229643
4-Methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 71451159
(R)-3-(4'-(2-(2-methylpyrrolidin-1-yl)ethyl)biphenyl-4-yl)propanoic acid
CID 76286162
2-[4-[[(4-Tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57393663
2-[4-[[(4-Tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 57395384
4-[(3R)-3-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 164641772
4-[4-[2-[Methyl-(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoic acid
CID 12850260
1-[2-[4-(Trifluoromethyl)phenyl]cyclohexyl]piperidine-4-carboxylic acid
CID 21082535
2-[3-(1-Ethylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25266581
4-methyl-2-[3-[1-[(E)-4-methylpent-2-enyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25266919
2-[3-(1,1-Dimethylpiperidin-1-ium-4-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25267284

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (CID 53344779) is 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is O=C(O)C[C@@H]1CC[C@@H](N(CCC2CCCCC2)CC2CCCC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The InChIKey is YHJIUJQYNYMXRZ-DURWQBQJSA-N. The full InChI is InChI=1S/C29H42F3NO2/c30-29(31,32)25-13-11-24(12-14-25)26-18-23(19-28(34)35)10-15-27(26)33(20-22-8-4-5-9-22)17-16-21-6-2-1-3-7-21/h11-14,21-23,26-27H,1-10,15-20H2,(H,34,35)/t23-,26+,27-/m1/s1.
What are the key properties of 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid has a molecular weight of 493.65 g/mol, XLogP of 7.89, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 53344779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).