2-[3-[3-cyano-4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

C36H30F3N3O4 — CID 137433485

About 2-[3-[3-cyano-4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

2-[3-[3-cyano-4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 137433485) has the molecular formula C36H30F3N3O4 and a molecular weight of 625.65 g/mol. Its IUPAC name is 2-[3-[3-cyano-4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[3-cyano-4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 137433485
• Molecular Formula: C36H30F3N3O4
• Molecular Weight: 625.65 g/mol
• Exact Mass: 625.22
• IUPAC Name: 2-[3-[3-cyano-4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
• SMILES: Cc1nc2ccccc2c(C(=O)N(Cc2ccc(C(F)(F)F)o2)Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2C#N)c1C
• InChI: InChI=1S/C36H30F3N3O4/c1-21-22(2)41-30-11-6-5-10-29(30)32(21)33(43)42(20-28-14-15-31(46-28)36(37,38)39)19-25-13-12-24(16-26(25)18-40)23-8-7-9-27(17-23)35(3,4)34(44)45/h5-17H,19-20H2,1-4H3,(H,44,45)
• InChIKey: JZSVKOKUSOHALF-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 107.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.65
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-cyano-4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[3-cyano-4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (CID 137433485) is 2-[3-[3-cyano-4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[3-cyano-4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[3-cyano-4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is Cc1nc2ccccc2c(C(=O)N(Cc2ccc(C(F)(F)F)o2)Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2C#N)c1C.

What is the InChIKey of 2-[3-[3-cyano-4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

The InChIKey is JZSVKOKUSOHALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F3N3O4/c1-21-22(2)41-30-11-6-5-10-29(30)32(21)33(43)42(20-28-14-15-31(46-28)36(37,38)39)19-25-13-12-24(16-26(25)18-40)23-8-7-9-27(17-23)35(3,4)34(44)45/h5-17H,19-20H2,1-4H3,(H,44,45).

What are the key properties of 2-[3-[3-cyano-4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

2-[3-[3-cyano-4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 625.65 g/mol, XLogP of 8.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-cyano-4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 137433485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).