4-methyl-2-[3-[N-pentan-2-yl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid

C31H33F6NO2 — CID 142792946

About 4-methyl-2-[3-[N-pentan-2-yl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid

4-methyl-2-[3-[N-pentan-2-yl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (PubChem CID 142792946) has the molecular formula C31H33F6NO2 and a molecular weight of 565.60 g/mol. Its IUPAC name is 4-methyl-2-[3-[N-pentan-2-yl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 4-methyl-2-[3-[N-pentan-2-yl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
• PubChem CID: 142792946
• Molecular Formula: C31H33F6NO2
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.24
• IUPAC Name: 4-methyl-2-[3-[N-pentan-2-yl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
• SMILES: CCCC(C)N(c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(=O)O)c1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C31H33F6NO2/c1-5-7-20(4)38(26-9-6-8-25(18-26)31(35,36)37)27-16-22(21-10-12-24(13-11-21)30(32,33)34)15-23(17-27)28(29(39)40)14-19(2)3/h6,8-13,15-20,28H,5,7,14H2,1-4H3,(H,39,40)
• InChIKey: XNGUNDUJJAHPKH-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-[N-pentan-2-yl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?

The IUPAC name of 4-methyl-2-[3-[N-pentan-2-yl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (CID 142792946) is 4-methyl-2-[3-[N-pentan-2-yl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.

What is the SMILES notation for 4-methyl-2-[3-[N-pentan-2-yl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?

The canonical SMILES for 4-methyl-2-[3-[N-pentan-2-yl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is CCCC(C)N(c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(=O)O)c1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 4-methyl-2-[3-[N-pentan-2-yl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?

The InChIKey is XNGUNDUJJAHPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F6NO2/c1-5-7-20(4)38(26-9-6-8-25(18-26)31(35,36)37)27-16-22(21-10-12-24(13-11-21)30(32,33)34)15-23(17-27)28(29(39)40)14-19(2)3/h6,8-13,15-20,28H,5,7,14H2,1-4H3,(H,39,40).

What are the key properties of 4-methyl-2-[3-[N-pentan-2-yl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?

4-methyl-2-[3-[N-pentan-2-yl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid has a molecular weight of 565.60 g/mol, XLogP of 9.93, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[3-[N-pentan-2-yl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is sourced from PubChem (CID 142792946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).