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

IUPAC2-[3-[4-[[(2-ethyl-3-methylquinolin-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCCc1nc2ccccc2c(CN(Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c1C
InChIInChI=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)
InChIKeyXFBYUUHIEPWFKJ-UHFFFAOYSA-N
MW600.68 g/mol
LogP8.95
Rot. Bonds10

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 Name2-[3-[4-[[(2-ethyl-3-methylquinolin-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
PubChem CID146553094
Molecular FormulaC36H35F3N2O3
Molecular Weight600.68 g/mol
Exact Mass600.26
IUPAC Name2-[3-[4-[[(2-ethyl-3-methylquinolin-4-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCCc1nc2ccccc2c(CN(Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c1C
InChIInChI=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)
InChIKeyXFBYUUHIEPWFKJ-UHFFFAOYSA-N
XLogP8.95
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).