3-[[4-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-3-methylbenzoyl]amino]propanoic acid

C33H27ClF6N2O3 — CID 71472344

About 3-[[4-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-3-methylbenzoyl]amino]propanoic acid

3-[[4-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-3-methylbenzoyl]amino]propanoic acid (PubChem CID 71472344) has the molecular formula C33H27ClF6N2O3 and a molecular weight of 649.03 g/mol. Its IUPAC name is 3-[[4-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-3-methylbenzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-3-methylbenzoyl]amino]propanoic acid
• PubChem CID: 71472344
• Molecular Formula: C33H27ClF6N2O3
• Molecular Weight: 649.03 g/mol
• Exact Mass: 648.16
• IUPAC Name: 3-[[4-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-3-methylbenzoyl]amino]propanoic acid
• SMILES: Cc1cc(C(F)(F)F)ccc1-c1ccc(NCc2ccc(C(F)(F)F)cc2-c2ccc(C(=O)NCCC(=O)O)cc2C)cc1Cl
• InChI: InChI=1S/C33H27ClF6N2O3/c1-18-13-20(31(45)41-12-11-30(43)44)4-8-26(18)28-15-23(33(38,39)40)5-3-21(28)17-42-24-7-10-27(29(34)16-24)25-9-6-22(14-19(25)2)32(35,36)37/h3-10,13-16,42H,11-12,17H2,1-2H3,(H,41,45)(H,43,44)
• InChIKey: DUDZHUBPDPKULT-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.03
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-3-methylbenzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-3-methylbenzoyl]amino]propanoic acid (CID 71472344) is 3-[[4-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-3-methylbenzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-3-methylbenzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-3-methylbenzoyl]amino]propanoic acid is Cc1cc(C(F)(F)F)ccc1-c1ccc(NCc2ccc(C(F)(F)F)cc2-c2ccc(C(=O)NCCC(=O)O)cc2C)cc1Cl.

What is the InChIKey of 3-[[4-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-3-methylbenzoyl]amino]propanoic acid?

The InChIKey is DUDZHUBPDPKULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClF6N2O3/c1-18-13-20(31(45)41-12-11-30(43)44)4-8-26(18)28-15-23(33(38,39)40)5-3-21(28)17-42-24-7-10-27(29(34)16-24)25-9-6-22(14-19(25)2)32(35,36)37/h3-10,13-16,42H,11-12,17H2,1-2H3,(H,41,45)(H,43,44).

What are the key properties of 3-[[4-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-3-methylbenzoyl]amino]propanoic acid?

3-[[4-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-3-methylbenzoyl]amino]propanoic acid has a molecular weight of 649.03 g/mol, XLogP of 9.15, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-3-methylbenzoyl]amino]propanoic acid is sourced from PubChem (CID 71472344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).