2-[3-[4-chloro-N-(3-methylbutyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

C30H33ClF3NO2 — CID 25269078

IUPAC2-[3-[4-chloro-N-(3-methylbutyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CCN(c1ccc(Cl)cc1)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(=O)O)c1
InChIInChI=1S/C30H33ClF3NO2/c1-19(2)13-14-35(26-11-9-25(31)10-12-26)27-17-22(21-5-7-24(8-6-21)30(32,33)34)16-23(18-27)28(29(36)37)15-20(3)4/h5-12,16-20,28H,13-15H2,1-4H3,(H,36,37)
InChIKeyKTTXIMLPNGWLAW-UHFFFAOYSA-N
MW532.05 g/mol
LogP9.42
Rot. Bonds10

About 2-[3-[4-chloro-N-(3-methylbutyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

2-[3-[4-chloro-N-(3-methylbutyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 25269078) has the molecular formula C30H33ClF3NO2 and a molecular weight of 532.05 g/mol. Its IUPAC name is 2-[3-[4-chloro-N-(3-methylbutyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-[4-chloro-N-(3-methylbutyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
PubChem CID25269078
Molecular FormulaC30H33ClF3NO2
Molecular Weight532.05 g/mol
Exact Mass531.22
IUPAC Name2-[3-[4-chloro-N-(3-methylbutyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CCN(c1ccc(Cl)cc1)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(=O)O)c1
InChIInChI=1S/C30H33ClF3NO2/c1-19(2)13-14-35(26-11-9-25(31)10-12-26)27-17-22(21-5-7-24(8-6-21)30(32,33)34)16-23(18-27)28(29(36)37)15-20(3)4/h5-12,16-20,28H,13-15H2,1-4H3,(H,36,37)
InChIKeyKTTXIMLPNGWLAW-UHFFFAOYSA-N
XLogP9.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.05
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[3-[4-chloro-N-(3-methylbutyl)anilino]-5-[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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-chloro-N-(3-methylbutyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-[4-chloro-N-(3-methylbutyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 25269078) is 2-[3-[4-chloro-N-(3-methylbutyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-[4-chloro-N-(3-methylbutyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-[4-chloro-N-(3-methylbutyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is CC(C)CCN(c1ccc(Cl)cc1)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(=O)O)c1.
What is the InChIKey of 2-[3-[4-chloro-N-(3-methylbutyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is KTTXIMLPNGWLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3NO2/c1-19(2)13-14-35(26-11-9-25(31)10-12-26)27-17-22(21-5-7-24(8-6-21)30(32,33)34)16-23(18-27)28(29(36)37)15-20(3)4/h5-12,16-20,28H,13-15H2,1-4H3,(H,36,37).
What are the key properties of 2-[3-[4-chloro-N-(3-methylbutyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
2-[3-[4-chloro-N-(3-methylbutyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 532.05 g/mol, XLogP of 9.42, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-chloro-N-(3-methylbutyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 25269078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).