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

C26H38F3NO2 — CID 53346412

IUPAC2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESCCC(C)CN(CC1CCCC1)[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H38F3NO2/c1-3-18(2)16-30(17-19-6-4-5-7-19)24-13-8-20(15-25(31)32)14-23(24)21-9-11-22(12-10-21)26(27,28)29/h9-12,18-20,23-24H,3-8,13-17H2,1-2H3,(H,31,32)/t18?,20-,23+,24-/m1/s1
InChIKeyXGKNXVLMCZRSFF-CUKTZWGASA-N
MW453.59 g/mol
LogP6.97
Rot. Bonds9

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

2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (PubChem CID 53346412) has the molecular formula C26H38F3NO2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
PubChem CID53346412
Molecular FormulaC26H38F3NO2
Molecular Weight453.59 g/mol
Exact Mass453.29
IUPAC Name2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESCCC(C)CN(CC1CCCC1)[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H38F3NO2/c1-3-18(2)16-30(17-19-6-4-5-7-19)24-13-8-20(15-25(31)32)14-23(24)21-9-11-22(12-10-21)26(27,28)29/h9-12,18-20,23-24H,3-8,13-17H2,1-2H3,(H,31,32)/t18?,20-,23+,24-/m1/s1
InChIKeyXGKNXVLMCZRSFF-CUKTZWGASA-N
XLogP6.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-methylbutyl)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
2-[(2S,3R)-1-(2,8-dimethylnonan-5-yl)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 24963625
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-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25269062
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-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]acetic acid
CID 78324474
2-[4-[[(4-Tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57393663
2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57395386
2-[4-[4-Methyl-1-(4-methylpiperidin-1-yl)pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57397214
2-[4-[1-(3,3-Difluoropyrrolidin-1-yl)-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57402404
2-[4-[1-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57392293

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (CID 53346412) is 2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is CCC(C)CN(CC1CCCC1)[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-[cyclopentylmethyl(2-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The InChIKey is XGKNXVLMCZRSFF-CUKTZWGASA-N. The full InChI is InChI=1S/C26H38F3NO2/c1-3-18(2)16-30(17-19-6-4-5-7-19)24-13-8-20(15-25(31)32)14-23(24)21-9-11-22(12-10-21)26(27,28)29/h9-12,18-20,23-24H,3-8,13-17H2,1-2H3,(H,31,32)/t18?,20-,23+,24-/m1/s1.
What are the key properties of 2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
2-[(1R,3S,4R)-4-[cyclopentylmethyl(2-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid has a molecular weight of 453.59 g/mol, XLogP of 6.97, 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-[cyclopentylmethyl(2-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 53346412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).