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

C28H40F3NO2 — CID 53346191

IUPAC2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-methylcyclopentyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESCC1(CN(CC2CCCC2)[C@@H]2CC[C@@H](CC(=O)O)C[C@H]2c2ccc(C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C28H40F3NO2/c1-27(14-4-5-15-27)19-32(18-20-6-2-3-7-20)25-13-8-21(17-26(33)34)16-24(25)22-9-11-23(12-10-22)28(29,30)31/h9-12,20-21,24-25H,2-8,13-19H2,1H3,(H,33,34)/t21-,24+,25-/m1/s1
InChIKeyQLKNPTIZJFXIDF-IEZKXTBUSA-N
MW479.63 g/mol
LogP7.50
Rot. Bonds8

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

2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-methylcyclopentyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (PubChem CID 53346191) has the molecular formula C28H40F3NO2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-methylcyclopentyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-methylcyclopentyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
PubChem CID53346191
Molecular FormulaC28H40F3NO2
Molecular Weight479.63 g/mol
Exact Mass479.30
IUPAC Name2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-methylcyclopentyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESCC1(CN(CC2CCCC2)[C@@H]2CC[C@@H](CC(=O)O)C[C@H]2c2ccc(C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C28H40F3NO2/c1-27(14-4-5-15-27)19-32(18-20-6-2-3-7-20)25-13-8-21(17-26(33)34)16-24(25)22-9-11-23(12-10-22)28(29,30)31/h9-12,20-21,24-25H,2-8,13-19H2,1H3,(H,33,34)/t21-,24+,25-/m1/s1
InChIKeyQLKNPTIZJFXIDF-IEZKXTBUSA-N
XLogP7.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-methylcyclopentyl)methyl]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-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 71451159
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
2-[(2S,3R)-4,4-difluoro-1-[(4R)-2,2,7,7-tetramethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 24963976
2-[(2S,3R)-4,4-difluoro-1-(2,2,8,8-tetramethylnonan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 24964339
2-[(2S,3R)-4,4-difluoro-1-[(5S)-2,2,9,9-tetramethyldecan-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 24964340
2-[3-(1-Ethylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25266581
(2R)-4-methyl-2-[3-[(3S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25269423
2-[3-[1-(3,3-Dimethylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25269765
2-{5-[1-(1-Ethyl-propyl)-piperidin-3-yl]-4'-trifluoromethyl-biphenyl-3-yl}-4-methyl-pentanoic acid
CID 25269767
2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 53308758

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-methylcyclopentyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-methylcyclopentyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (CID 53346191) is 2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-methylcyclopentyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-methylcyclopentyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-methylcyclopentyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is CC1(CN(CC2CCCC2)[C@@H]2CC[C@@H](CC(=O)O)C[C@H]2c2ccc(C(F)(F)F)cc2)CCCC1.
What is the InChIKey of 2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-methylcyclopentyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The InChIKey is QLKNPTIZJFXIDF-IEZKXTBUSA-N. The full InChI is InChI=1S/C28H40F3NO2/c1-27(14-4-5-15-27)19-32(18-20-6-2-3-7-20)25-13-8-21(17-26(33)34)16-24(25)22-9-11-23(12-10-22)28(29,30)31/h9-12,20-21,24-25H,2-8,13-19H2,1H3,(H,33,34)/t21-,24+,25-/m1/s1.
What are the key properties of 2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-methylcyclopentyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-methylcyclopentyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid has a molecular weight of 479.63 g/mol, XLogP of 7.50, 8 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-[(1-methylcyclopentyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 53346191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).