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

C27H27ClF3NO2 — CID 25269074

IUPAC2-[3-(4-chloro-N-ethylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCCN(c1ccc(Cl)cc1)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(=O)O)c1
InChIInChI=1S/C27H27ClF3NO2/c1-4-32(23-11-9-22(28)10-12-23)24-15-19(18-5-7-21(8-6-18)27(29,30)31)14-20(16-24)25(26(33)34)13-17(2)3/h5-12,14-17,25H,4,13H2,1-3H3,(H,33,34)
InChIKeyMAMYZHKJZHCRGB-UHFFFAOYSA-N
MW489.97 g/mol
LogP8.40
Rot. Bonds8

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

2-[3-(4-chloro-N-ethylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 25269074) has the molecular formula C27H27ClF3NO2 and a molecular weight of 489.97 g/mol. Its IUPAC name is 2-[3-(4-chloro-N-ethylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(4-chloro-N-ethylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
PubChem CID25269074
Molecular FormulaC27H27ClF3NO2
Molecular Weight489.97 g/mol
Exact Mass489.17
IUPAC Name2-[3-(4-chloro-N-ethylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCCN(c1ccc(Cl)cc1)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(=O)O)c1
InChIInChI=1S/C27H27ClF3NO2/c1-4-32(23-11-9-22(28)10-12-23)24-15-19(18-5-7-21(8-6-18)27(29,30)31)14-20(16-24)25(26(33)34)13-17(2)3/h5-12,14-17,25H,4,13H2,1-3H3,(H,33,34)
InChIKeyMAMYZHKJZHCRGB-UHFFFAOYSA-N
XLogP8.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.97
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[3-(4-chloro-N-ethylanilino)-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-ethylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-(4-chloro-N-ethylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 25269074) is 2-[3-(4-chloro-N-ethylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-(4-chloro-N-ethylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-(4-chloro-N-ethylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is 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-ethylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is MAMYZHKJZHCRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3NO2/c1-4-32(23-11-9-22(28)10-12-23)24-15-19(18-5-7-21(8-6-18)27(29,30)31)14-20(16-24)25(26(33)34)13-17(2)3/h5-12,14-17,25H,4,13H2,1-3H3,(H,33,34).
What are the key properties of 2-[3-(4-chloro-N-ethylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
2-[3-(4-chloro-N-ethylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 489.97 g/mol, XLogP of 8.40, 8 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-ethylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 25269074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).