2-[5-[(4-chlorophenyl)methylamino]-3-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoic acid

C26H25ClF3NO2 — CID 142792941

IUPAC2-[5-[(4-chlorophenyl)methylamino]-3-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(NCc2ccc(Cl)cc2)cc(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C26H25ClF3NO2/c1-16(2)12-23(25(32)33)22-14-20(31-15-17-8-10-19(27)11-9-17)13-21(24(22)26(28,29)30)18-6-4-3-5-7-18/h3-11,13-14,16,23,31H,12,15H2,1-2H3,(H,32,33)
InChIKeyUOGWFTOUYVRFHU-UHFFFAOYSA-N
MW475.94 g/mol
LogP7.85
Rot. Bonds8

About 2-[5-[(4-chlorophenyl)methylamino]-3-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoic acid

2-[5-[(4-chlorophenyl)methylamino]-3-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoic acid (PubChem CID 142792941) has the molecular formula C26H25ClF3NO2 and a molecular weight of 475.94 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenyl)methylamino]-3-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[5-[(4-chlorophenyl)methylamino]-3-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoic acid
PubChem CID142792941
Molecular FormulaC26H25ClF3NO2
Molecular Weight475.94 g/mol
Exact Mass475.15
IUPAC Name2-[5-[(4-chlorophenyl)methylamino]-3-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(NCc2ccc(Cl)cc2)cc(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C26H25ClF3NO2/c1-16(2)12-23(25(32)33)22-14-20(31-15-17-8-10-19(27)11-9-17)13-21(24(22)26(28,29)30)18-6-4-3-5-7-18/h3-11,13-14,16,23,31H,12,15H2,1-2H3,(H,32,33)
InChIKeyUOGWFTOUYVRFHU-UHFFFAOYSA-N
XLogP7.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.94
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenyl)methylamino]-3-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[5-[(4-chlorophenyl)methylamino]-3-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoic acid (CID 142792941) is 2-[5-[(4-chlorophenyl)methylamino]-3-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[5-[(4-chlorophenyl)methylamino]-3-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[5-[(4-chlorophenyl)methylamino]-3-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1cc(NCc2ccc(Cl)cc2)cc(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of 2-[5-[(4-chlorophenyl)methylamino]-3-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoic acid?
The InChIKey is UOGWFTOUYVRFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3NO2/c1-16(2)12-23(25(32)33)22-14-20(31-15-17-8-10-19(27)11-9-17)13-21(24(22)26(28,29)30)18-6-4-3-5-7-18/h3-11,13-14,16,23,31H,12,15H2,1-2H3,(H,32,33).
What are the key properties of 2-[5-[(4-chlorophenyl)methylamino]-3-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoic acid?
2-[5-[(4-chlorophenyl)methylamino]-3-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoic acid has a molecular weight of 475.94 g/mol, XLogP of 7.85, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chlorophenyl)methylamino]-3-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 142792941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).