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

C27H39F4NO2 — CID 53308758

IUPAC2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESCC(C)CCN(CC1(F)CCCCC1)[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H39F4NO2/c1-19(2)12-15-32(18-26(28)13-4-3-5-14-26)24-11-6-20(17-25(33)34)16-23(24)21-7-9-22(10-8-21)27(29,30)31/h7-10,19-20,23-24H,3-6,11-18H2,1-2H3,(H,33,34)/t20-,23+,24-/m1/s1
InChIKeyHOJDVHCWSGRQKE-FGCOXFRFSA-N
MW485.61 g/mol
LogP7.45
Rot. Bonds9

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

2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (PubChem CID 53308758) has the molecular formula C27H39F4NO2 and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
PubChem CID53308758
Molecular FormulaC27H39F4NO2
Molecular Weight485.61 g/mol
Exact Mass485.29
IUPAC Name2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESCC(C)CCN(CC1(F)CCCCC1)[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H39F4NO2/c1-19(2)12-15-32(18-26(28)13-4-3-5-14-26)24-11-6-20(17-25(33)34)16-23(24)21-7-9-22(10-8-21)27(29,30)31/h7-10,19-20,23-24H,3-6,11-18H2,1-2H3,(H,33,34)/t20-,23+,24-/m1/s1
InChIKeyHOJDVHCWSGRQKE-FGCOXFRFSA-N
XLogP7.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-(3-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)-4,4-difluoro-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 24963621
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-[[3-methylbutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25266244
4-Methyl-2-{4'-trifluoromethyl-5-[6-trifluoromethyl-1-(4-trifluoromethyl-benzyl)-piperidin-2-yl]-biphenyl-3-yl}-pentanoic acid
CID 25268344
4-Methyl-2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25269062
(alphaR)-alpha-Methyl-4'-(trifluoromethyl)-6-[(R)-alpha-(4-methylpiperidino)-4-fluorobenzyl]biphenyl-3-acetic acid
CID 53493001
2-[4-[4-Methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57390156
2-[4-[Cyclohexyl-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57400608
2-[4-[2-Cyclohexyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57400609
(Rac)-BIIB042
CID 68414868

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (CID 53308758) is 2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is CC(C)CCN(CC1(F)CCCCC1)[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-[(1-fluorocyclohexyl)methyl-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The InChIKey is HOJDVHCWSGRQKE-FGCOXFRFSA-N. The full InChI is InChI=1S/C27H39F4NO2/c1-19(2)12-15-32(18-26(28)13-4-3-5-14-26)24-11-6-20(17-25(33)34)16-23(24)21-7-9-22(10-8-21)27(29,30)31/h7-10,19-20,23-24H,3-6,11-18H2,1-2H3,(H,33,34)/t20-,23+,24-/m1/s1.
What are the key properties of 2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid has a molecular weight of 485.61 g/mol, XLogP of 7.45, 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-[(1-fluorocyclohexyl)methyl-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 53308758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).