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

C33H28Cl2F3N3O4 — CID 71059862

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

3-[[5-[2-[[3-chloro-4-(2-chloro-4-methoxyphenyl)anilino]methyl]-3-cyclopropyl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 71059862) has the molecular formula C33H28Cl2F3N3O4 and a molecular weight of 658.50 g/mol. Its IUPAC name is 3-[[5-[2-[[3-chloro-4-(2-chloro-4-methoxyphenyl)anilino]methyl]-3-cyclopropyl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[2-[[3-chloro-4-(2-chloro-4-methoxyphenyl)anilino]methyl]-3-cyclopropyl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
• PubChem CID: 71059862
• Molecular Formula: C33H28Cl2F3N3O4
• Molecular Weight: 658.50 g/mol
• Exact Mass: 657.14
• IUPAC Name: 3-[[5-[2-[[3-chloro-4-(2-chloro-4-methoxyphenyl)anilino]methyl]-3-cyclopropyl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
• SMILES: COc1ccc(-c2ccc(NCc3c(-c4ccc(C(=O)NCCC(=O)O)nc4)cc(C(F)(F)F)cc3C3CC3)cc2Cl)c(Cl)c1
• InChI: InChI=1S/C33H28Cl2F3N3O4/c1-45-22-6-8-24(29(35)15-22)23-7-5-21(14-28(23)34)40-17-27-25(18-2-3-18)12-20(33(36,37)38)13-26(27)19-4-9-30(41-16-19)32(44)39-11-10-31(42)43/h4-9,12-16,18,40H,2-3,10-11,17H2,1H3,(H,39,44)(H,42,43)
• InChIKey: RRDNAUXQFMPVIM-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.50
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[5-[2-[[3-chloro-4-(2-chloro-4-methoxyphenyl)anilino]methyl]-3-cyclopropyl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 71059862) is 3-[[5-[2-[[3-chloro-4-(2-chloro-4-methoxyphenyl)anilino]methyl]-3-cyclopropyl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[5-[2-[[3-chloro-4-(2-chloro-4-methoxyphenyl)anilino]methyl]-3-cyclopropyl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid is COc1ccc(-c2ccc(NCc3c(-c4ccc(C(=O)NCCC(=O)O)nc4)cc(C(F)(F)F)cc3C3CC3)cc2Cl)c(Cl)c1.

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

The InChIKey is RRDNAUXQFMPVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2F3N3O4/c1-45-22-6-8-24(29(35)15-22)23-7-5-21(14-28(23)34)40-17-27-25(18-2-3-18)12-20(33(36,37)38)13-26(27)19-4-9-30(41-16-19)32(44)39-11-10-31(42)43/h4-9,12-16,18,40H,2-3,10-11,17H2,1H3,(H,39,44)(H,42,43).

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

3-[[5-[2-[[3-chloro-4-(2-chloro-4-methoxyphenyl)anilino]methyl]-3-cyclopropyl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 658.50 g/mol, XLogP of 8.44, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[2-[[3-chloro-4-(2-chloro-4-methoxyphenyl)anilino]methyl]-3-cyclopropyl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71059862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).