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

C30H25ClF3N3O4 — CID 71060094

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

3-[[5-[5-chloro-2-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 71060094) has the molecular formula C30H25ClF3N3O4 and a molecular weight of 583.99 g/mol. Its IUPAC name is 3-[[5-[5-chloro-2-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[5-chloro-2-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
• PubChem CID: 71060094
• Molecular Formula: C30H25ClF3N3O4
• Molecular Weight: 583.99 g/mol
• Exact Mass: 583.15
• IUPAC Name: 3-[[5-[5-chloro-2-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
• SMILES: COc1cc(NCc2ccc(Cl)cc2-c2ccc(C(=O)NCCC(=O)O)nc2)ccc1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C30H25ClF3N3O4/c1-41-27-15-23(9-10-24(27)18-2-6-21(7-3-18)30(32,33)34)36-16-19-4-8-22(31)14-25(19)20-5-11-26(37-17-20)29(40)35-13-12-28(38)39/h2-11,14-15,17,36H,12-13,16H2,1H3,(H,35,40)(H,38,39)
• InChIKey: YZJMERJTZKLBHW-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.99
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[5-[5-chloro-2-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 71060094) is 3-[[5-[5-chloro-2-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[5-[5-chloro-2-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is COc1cc(NCc2ccc(Cl)cc2-c2ccc(C(=O)NCCC(=O)O)nc2)ccc1-c1ccc(C(F)(F)F)cc1.

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

The InChIKey is YZJMERJTZKLBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF3N3O4/c1-41-27-15-23(9-10-24(27)18-2-6-21(7-3-18)30(32,33)34)36-16-19-4-8-22(31)14-25(19)20-5-11-26(37-17-20)29(40)35-13-12-28(38)39/h2-11,14-15,17,36H,12-13,16H2,1H3,(H,35,40)(H,38,39).

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

3-[[5-[5-chloro-2-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 583.99 g/mol, XLogP of 6.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[5-chloro-2-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71060094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).