2-[3-[4-[[(2-ethyl-3-methylquinolin-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

C36H35F3N2O3 — CID 146553094

About 2-[3-[4-[[(2-ethyl-3-methylquinolin-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

2-[3-[4-[[(2-ethyl-3-methylquinolin-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 146553094) has the molecular formula C36H35F3N2O3 and a molecular weight of 600.68 g/mol. Its IUPAC name is 2-[3-[4-[[(2-ethyl-3-methylquinolin-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[[(2-ethyl-3-methylquinolin-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 146553094
• Molecular Formula: C36H35F3N2O3
• Molecular Weight: 600.68 g/mol
• Exact Mass: 600.26
• IUPAC Name: 2-[3-[4-[[(2-ethyl-3-methylquinolin-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
• SMILES: CCc1nc2ccccc2c(CN(Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c1C
• InChI: InChI=1S/C36H35F3N2O3/c1-5-31-23(2)30(29-11-6-7-12-32(29)40-31)22-41(21-28-17-18-33(44-28)36(37,38)39)20-24-13-15-25(16-14-24)26-9-8-10-27(19-26)35(3,4)34(42)43/h6-19H,5,20-22H2,1-4H3,(H,42,43)
• InChIKey: XFBYUUHIEPWFKJ-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 66.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.68
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-[[(2-ethyl-3-methylquinolin-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (CID 146553094) is 2-[3-[4-[[(2-ethyl-3-methylquinolin-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[3-[4-[[(2-ethyl-3-methylquinolin-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is CCc1nc2ccccc2c(CN(Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c1C.

What is the InChIKey of 2-[3-[4-[[(2-ethyl-3-methylquinolin-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

The InChIKey is XFBYUUHIEPWFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N2O3/c1-5-31-23(2)30(29-11-6-7-12-32(29)40-31)22-41(21-28-17-18-33(44-28)36(37,38)39)20-24-13-15-25(16-14-24)26-9-8-10-27(19-26)35(3,4)34(42)43/h6-19H,5,20-22H2,1-4H3,(H,42,43).

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

2-[3-[4-[[(2-ethyl-3-methylquinolin-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 600.68 g/mol, XLogP of 8.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[(2-ethyl-3-methylquinolin-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 146553094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).