2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

C35H50F3NO2 — CID 57395384

IUPAC2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CCN(Cc1ccc(C(CC(C)C)C(=O)O)cc1-c1ccc(C(F)(F)F)cc1)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C35H50F3NO2/c1-23(2)18-19-39(30-16-14-28(15-17-30)34(5,6)7)22-27-9-8-26(32(33(40)41)20-24(3)4)21-31(27)25-10-12-29(13-11-25)35(36,37)38/h8-13,21,23-24,28,30,32H,14-20,22H2,1-7H3,(H,40,41)
InChIKeyYCQJLMQINONPLY-UHFFFAOYSA-N
MW573.78 g/mol
LogP10.04
Rot. Bonds11

About 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 57395384) has the molecular formula C35H50F3NO2 and a molecular weight of 573.78 g/mol. Its IUPAC name is 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
PubChem CID57395384
Molecular FormulaC35H50F3NO2
Molecular Weight573.78 g/mol
Exact Mass573.38
IUPAC Name2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CCN(Cc1ccc(C(CC(C)C)C(=O)O)cc1-c1ccc(C(F)(F)F)cc1)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C35H50F3NO2/c1-23(2)18-19-39(30-16-14-28(15-17-30)34(5,6)7)22-27-9-8-26(32(33(40)41)20-24(3)4)21-31(27)25-10-12-29(13-11-25)35(36,37)38/h8-13,21,23-24,28,30,32H,14-20,22H2,1-7H3,(H,40,41)
InChIKeyYCQJLMQINONPLY-UHFFFAOYSA-N
XLogP10.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.78
LogP ≤ 510.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[3,3-Dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 54768039
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
2-[3-(4-Tert-butylphenyl)-4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]acetic acid
CID 68414302
(Rac)-BIIB042
CID 68414868
2-[4-[(4-Fluorophenyl)-piperidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 68416025

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 57395384) is 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is CC(C)CCN(Cc1ccc(C(CC(C)C)C(=O)O)cc1-c1ccc(C(F)(F)F)cc1)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is YCQJLMQINONPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50F3NO2/c1-23(2)18-19-39(30-16-14-28(15-17-30)34(5,6)7)22-27-9-8-26(32(33(40)41)20-24(3)4)21-31(27)25-10-12-29(13-11-25)35(36,37)38/h8-13,21,23-24,28,30,32H,14-20,22H2,1-7H3,(H,40,41).
What are the key properties of 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 573.78 g/mol, XLogP of 10.04, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 57395384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).