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

C31H25F6N3O3 — CID 86766096

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

3-[[5-[2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 86766096) has the molecular formula C31H25F6N3O3 and a molecular weight of 601.55 g/mol. Its IUPAC name is 3-[[5-[2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
• PubChem CID: 86766096
• Molecular Formula: C31H25F6N3O3
• Molecular Weight: 601.55 g/mol
• Exact Mass: 601.18
• IUPAC Name: 3-[[5-[2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
• SMILES: Cc1cc(C(F)(F)F)ccc1-c1ccc(NCc2ccc(C(F)(F)F)cc2-c2ccc(C(=O)NCCC(=O)O)nc2)cc1
• InChI: InChI=1S/C31H25F6N3O3/c1-18-14-22(30(32,33)34)7-10-25(18)19-3-8-24(9-4-19)39-16-20-2-6-23(31(35,36)37)15-26(20)21-5-11-27(40-17-21)29(43)38-13-12-28(41)42/h2-11,14-15,17,39H,12-13,16H2,1H3,(H,38,43)(H,41,42)
• InChIKey: DEUDEGUGDAGJRD-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 91.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.55
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[[5-[2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 86766096) is 3-[[5-[2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[5-[2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid is Cc1cc(C(F)(F)F)ccc1-c1ccc(NCc2ccc(C(F)(F)F)cc2-c2ccc(C(=O)NCCC(=O)O)nc2)cc1.

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

The InChIKey is DEUDEGUGDAGJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F6N3O3/c1-18-14-22(30(32,33)34)7-10-25(18)19-3-8-24(9-4-19)39-16-20-2-6-23(31(35,36)37)15-26(20)21-5-11-27(40-17-21)29(43)38-13-12-28(41)42/h2-11,14-15,17,39H,12-13,16H2,1H3,(H,38,43)(H,41,42).

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

3-[[5-[2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 601.55 g/mol, XLogP of 7.58, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 86766096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).