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

C36H33F3N2O4 — CID 137433343

IUPAC2-[3-[4-[[(2-ethyl-3-methylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCCc1nc2ccccc2c(C(=O)N(Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c1C
InChIInChI=1S/C36H33F3N2O4/c1-5-29-22(2)32(28-11-6-7-12-30(28)40-29)33(42)41(21-27-17-18-31(45-27)36(37,38)39)20-23-13-15-24(16-14-23)25-9-8-10-26(19-25)35(3,4)34(43)44/h6-19H,5,20-21H2,1-4H3,(H,43,44)
InChIKeyHGLDTATUSRHCHU-UHFFFAOYSA-N
MW614.66 g/mol
LogP8.59
Rot. Bonds9

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

2-[3-[4-[[(2-ethyl-3-methylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 137433343) has the molecular formula C36H33F3N2O4 and a molecular weight of 614.66 g/mol. Its IUPAC name is 2-[3-[4-[[(2-ethyl-3-methylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[4-[[(2-ethyl-3-methylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
PubChem CID137433343
Molecular FormulaC36H33F3N2O4
Molecular Weight614.66 g/mol
Exact Mass614.24
IUPAC Name2-[3-[4-[[(2-ethyl-3-methylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCCc1nc2ccccc2c(C(=O)N(Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c1C
InChIInChI=1S/C36H33F3N2O4/c1-5-29-22(2)32(28-11-6-7-12-30(28)40-29)33(42)41(21-27-17-18-31(45-27)36(37,38)39)20-23-13-15-24(16-14-23)25-9-8-10-26(19-25)35(3,4)34(43)44/h6-19H,5,20-21H2,1-4H3,(H,43,44)
InChIKeyHGLDTATUSRHCHU-UHFFFAOYSA-N
XLogP8.59
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.66
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(2-ethyl-3-methylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[4-[[(2-ethyl-3-methylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (CID 137433343) is 2-[3-[4-[[(2-ethyl-3-methylquinoline-4-carbonyl)-[[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-methylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[4-[[(2-ethyl-3-methylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is CCc1nc2ccccc2c(C(=O)N(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-methylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The InChIKey is HGLDTATUSRHCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F3N2O4/c1-5-29-22(2)32(28-11-6-7-12-30(28)40-29)33(42)41(21-27-17-18-31(45-27)36(37,38)39)20-23-13-15-24(16-14-23)25-9-8-10-26(19-25)35(3,4)34(43)44/h6-19H,5,20-21H2,1-4H3,(H,43,44).
What are the key properties of 2-[3-[4-[[(2-ethyl-3-methylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
2-[3-[4-[[(2-ethyl-3-methylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 614.66 g/mol, XLogP of 8.59, 9 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-methylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 137433343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).