N-(3,4-dimethoxyphenyl)-N'-[(4-methylphenyl)methyl]-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide;3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-3-oxo-2-phenylpropanoic acid

C60H57F6N3O9 — CID 158942975

About N-(3,4-dimethoxyphenyl)-N'-[(4-methylphenyl)methyl]-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide;3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-3-oxo-2-phenylpropanoic acid

N-(3,4-dimethoxyphenyl)-N'-[(4-methylphenyl)methyl]-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide;3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-3-oxo-2-phenylpropanoic acid (PubChem CID 158942975) has the molecular formula C60H57F6N3O9 and a molecular weight of 1078.12 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-N'-[(4-methylphenyl)methyl]-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide;3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-3-oxo-2-phenylpropanoic acid.

Molecular Properties

• Compound Name: N-(3,4-dimethoxyphenyl)-N'-[(4-methylphenyl)methyl]-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide;3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-3-oxo-2-phenylpropanoic acid
• PubChem CID: 158942975
• Molecular Formula: C60H57F6N3O9
• Molecular Weight: 1078.12 g/mol
• Exact Mass: 1077.40
• IUPAC Name: N-(3,4-dimethoxyphenyl)-N'-[(4-methylphenyl)methyl]-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide;3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-3-oxo-2-phenylpropanoic acid
• SMILES: COc1ccc(N(CCc2ccc(C(F)(F)F)cc2)C(=O)C(C(=O)NCc2ccc(C)cc2)c2ccccc2)cc1OC.COc1ccc(N(CCc2ccc(C(F)(F)F)cc2)C(=O)C(C(=O)O)c2ccccc2)cc1OC
• InChI: InChI=1S/C34H33F3N2O4.C26H24F3NO5/c1-23-9-11-25(12-10-23)22-38-32(40)31(26-7-5-4-6-8-26)33(41)39(28-17-18-29(42-2)30(21-28)43-3)20-19-24-13-15-27(16-14-24)34(35,36)37;1-34-21-13-12-20(16-22(21)35-2)30(15-14-17-8-10-19(11-9-17)26(27,28)29)24(31)23(25(32)33)18-6-4-3-5-7-18/h4-18,21,31H,19-20,22H2,1-3H3,(H,38,40);3-13,16,23H,14-15H2,1-2H3,(H,32,33)
• InChIKey: JKMFBEVRQUXESI-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 143.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.12
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-N'-[(4-methylphenyl)methyl]-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide;3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-3-oxo-2-phenylpropanoic acid?

The IUPAC name of N-(3,4-dimethoxyphenyl)-N'-[(4-methylphenyl)methyl]-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide;3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-3-oxo-2-phenylpropanoic acid (CID 158942975) is N-(3,4-dimethoxyphenyl)-N'-[(4-methylphenyl)methyl]-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide;3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-3-oxo-2-phenylpropanoic acid.

What is the SMILES notation for N-(3,4-dimethoxyphenyl)-N'-[(4-methylphenyl)methyl]-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide;3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-3-oxo-2-phenylpropanoic acid?

The canonical SMILES for N-(3,4-dimethoxyphenyl)-N'-[(4-methylphenyl)methyl]-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide;3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-3-oxo-2-phenylpropanoic acid is COc1ccc(N(CCc2ccc(C(F)(F)F)cc2)C(=O)C(C(=O)NCc2ccc(C)cc2)c2ccccc2)cc1OC.COc1ccc(N(CCc2ccc(C(F)(F)F)cc2)C(=O)C(C(=O)O)c2ccccc2)cc1OC.

What is the InChIKey of N-(3,4-dimethoxyphenyl)-N'-[(4-methylphenyl)methyl]-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide;3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-3-oxo-2-phenylpropanoic acid?

The InChIKey is JKMFBEVRQUXESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N2O4.C26H24F3NO5/c1-23-9-11-25(12-10-23)22-38-32(40)31(26-7-5-4-6-8-26)33(41)39(28-17-18-29(42-2)30(21-28)43-3)20-19-24-13-15-27(16-14-24)34(35,36)37;1-34-21-13-12-20(16-22(21)35-2)30(15-14-17-8-10-19(11-9-17)26(27,28)29)24(31)23(25(32)33)18-6-4-3-5-7-18/h4-18,21,31H,19-20,22H2,1-3H3,(H,38,40);3-13,16,23H,14-15H2,1-2H3,(H,32,33).

What are the key properties of N-(3,4-dimethoxyphenyl)-N'-[(4-methylphenyl)methyl]-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide;3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-3-oxo-2-phenylpropanoic acid?

N-(3,4-dimethoxyphenyl)-N'-[(4-methylphenyl)methyl]-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide;3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-3-oxo-2-phenylpropanoic acid has a molecular weight of 1078.12 g/mol, XLogP of 11.87, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethoxyphenyl)-N'-[(4-methylphenyl)methyl]-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide;3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-3-oxo-2-phenylpropanoic acid is sourced from PubChem (CID 158942975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).