4-N-[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]-1-N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]benzene-1,4-dicarboxamide

C36H28F6N4O2 — CID 129012920

About 4-N-[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]-1-N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]benzene-1,4-dicarboxamide

4-N-[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]-1-N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]benzene-1,4-dicarboxamide (PubChem CID 129012920) has the molecular formula C36H28F6N4O2 and a molecular weight of 662.63 g/mol. Its IUPAC name is 4-N-[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]-1-N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]-1-N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]benzene-1,4-dicarboxamide
• PubChem CID: 129012920
• Molecular Formula: C36H28F6N4O2
• Molecular Weight: 662.63 g/mol
• Exact Mass: 662.21
• IUPAC Name: 4-N-[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]-1-N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]benzene-1,4-dicarboxamide
• SMILES: Cc1cc(NC(=O)c2ccc(C(=O)Nc3ccc(-c4ccc(N)cc4C)c(C(F)(F)F)c3)cc2)ccc1-c1ccc(N)cc1C(F)(F)F
• InChI: InChI=1S/C36H28F6N4O2/c1-19-15-23(43)7-11-27(19)30-14-10-26(18-32(30)36(40,41)42)46-34(48)22-5-3-21(4-6-22)33(47)45-25-9-13-28(20(2)16-25)29-12-8-24(44)17-31(29)35(37,38)39/h3-18H,43-44H2,1-2H3,(H,45,47)(H,46,48)
• InChIKey: RUAQYTCGFVHEBB-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 110.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.63
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]-1-N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]benzene-1,4-dicarboxamide?

The IUPAC name of 4-N-[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]-1-N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]benzene-1,4-dicarboxamide (CID 129012920) is 4-N-[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]-1-N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 4-N-[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]-1-N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]benzene-1,4-dicarboxamide?

The canonical SMILES for 4-N-[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]-1-N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]benzene-1,4-dicarboxamide is Cc1cc(NC(=O)c2ccc(C(=O)Nc3ccc(-c4ccc(N)cc4C)c(C(F)(F)F)c3)cc2)ccc1-c1ccc(N)cc1C(F)(F)F.

What is the InChIKey of 4-N-[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]-1-N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]benzene-1,4-dicarboxamide?

The InChIKey is RUAQYTCGFVHEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F6N4O2/c1-19-15-23(43)7-11-27(19)30-14-10-26(18-32(30)36(40,41)42)46-34(48)22-5-3-21(4-6-22)33(47)45-25-9-13-28(20(2)16-25)29-12-8-24(44)17-31(29)35(37,38)39/h3-18H,43-44H2,1-2H3,(H,45,47)(H,46,48).

What are the key properties of 4-N-[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]-1-N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]benzene-1,4-dicarboxamide?

4-N-[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]-1-N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]benzene-1,4-dicarboxamide has a molecular weight of 662.63 g/mol, XLogP of 9.34, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]-1-N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 129012920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).