2-[[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-4-[3-[[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]phenyl]benzoic acid

C43H32F6N4O4 — CID 126500560

About 2-[[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-4-[3-[[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]phenyl]benzoic acid

2-[[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-4-[3-[[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]phenyl]benzoic acid (PubChem CID 126500560) has the molecular formula C43H32F6N4O4 and a molecular weight of 782.74 g/mol. Its IUPAC name is 2-[[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-4-[3-[[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-4-[3-[[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]phenyl]benzoic acid
• PubChem CID: 126500560
• Molecular Formula: C43H32F6N4O4
• Molecular Weight: 782.74 g/mol
• Exact Mass: 782.23
• IUPAC Name: 2-[[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-4-[3-[[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]phenyl]benzoic acid
• SMILES: Cc1cc(NC(=O)c2cccc(-c3ccc(C(=O)O)c(C(=O)Nc4ccc(-c5ccc(N)cc5C)c(C(F)(F)F)c4)c3)c2)ccc1-c1ccc(N)cc1C(F)(F)F
• InChI: InChI=1S/C43H32F6N4O4/c1-22-16-27(50)7-12-31(22)34-15-10-30(21-38(34)43(47,48)49)53-40(55)36-19-25(6-11-35(36)41(56)57)24-4-3-5-26(18-24)39(54)52-29-9-14-32(23(2)17-29)33-13-8-28(51)20-37(33)42(44,45)46/h3-21H,50-51H2,1-2H3,(H,52,54)(H,53,55)(H,56,57)
• InChIKey: RVXBPOQPSUFFCX-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 147.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.74
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-4-[3-[[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]phenyl]benzoic acid?

The IUPAC name of 2-[[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-4-[3-[[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]phenyl]benzoic acid (CID 126500560) is 2-[[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-4-[3-[[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-4-[3-[[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]phenyl]benzoic acid?

The canonical SMILES for 2-[[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-4-[3-[[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]phenyl]benzoic acid is Cc1cc(NC(=O)c2cccc(-c3ccc(C(=O)O)c(C(=O)Nc4ccc(-c5ccc(N)cc5C)c(C(F)(F)F)c4)c3)c2)ccc1-c1ccc(N)cc1C(F)(F)F.

What is the InChIKey of 2-[[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-4-[3-[[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]phenyl]benzoic acid?

The InChIKey is RVXBPOQPSUFFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32F6N4O4/c1-22-16-27(50)7-12-31(22)34-15-10-30(21-38(34)43(47,48)49)53-40(55)36-19-25(6-11-35(36)41(56)57)24-4-3-5-26(18-24)39(54)52-29-9-14-32(23(2)17-29)33-13-8-28(51)20-37(33)42(44,45)46/h3-21H,50-51H2,1-2H3,(H,52,54)(H,53,55)(H,56,57).

What are the key properties of 2-[[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-4-[3-[[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]phenyl]benzoic acid?

2-[[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-4-[3-[[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]phenyl]benzoic acid has a molecular weight of 782.74 g/mol, XLogP of 10.71, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-4-[3-[[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 126500560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).