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

C26H37F4NO2 — CID 53345113

IUPAC2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESCC(C)CN(CC1(F)CCCCC1)[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H37F4NO2/c1-18(2)16-31(17-25(27)12-4-3-5-13-25)23-11-6-19(15-24(32)33)14-22(23)20-7-9-21(10-8-20)26(28,29)30/h7-10,18-19,22-23H,3-6,11-17H2,1-2H3,(H,32,33)/t19-,22+,23-/m1/s1
InChIKeyOFCYXXRXSANZJV-WTIAFYNJSA-N
MW471.58 g/mol
LogP7.06
Rot. Bonds8

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

2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (PubChem CID 53345113) has the molecular formula C26H37F4NO2 and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
PubChem CID53345113
Molecular FormulaC26H37F4NO2
Molecular Weight471.58 g/mol
Exact Mass471.28
IUPAC Name2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESCC(C)CN(CC1(F)CCCCC1)[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H37F4NO2/c1-18(2)16-31(17-25(27)12-4-3-5-13-25)23-11-6-19(15-24(32)33)14-22(23)20-7-9-21(10-8-20)26(28,29)30/h7-10,18-19,22-23H,3-6,11-17H2,1-2H3,(H,32,33)/t19-,22+,23-/m1/s1
InChIKeyOFCYXXRXSANZJV-WTIAFYNJSA-N
XLogP7.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-(2-methylpropyl)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-(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (CID 53345113) is 2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is CC(C)CN(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-(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The InChIKey is OFCYXXRXSANZJV-WTIAFYNJSA-N. The full InChI is InChI=1S/C26H37F4NO2/c1-18(2)16-31(17-25(27)12-4-3-5-13-25)23-11-6-19(15-24(32)33)14-22(23)20-7-9-21(10-8-20)26(28,29)30/h7-10,18-19,22-23H,3-6,11-17H2,1-2H3,(H,32,33)/t19-,22+,23-/m1/s1.
What are the key properties of 2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid has a molecular weight of 471.58 g/mol, XLogP of 7.06, 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-[(1-fluorocyclohexyl)methyl-(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 53345113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).