N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

C31H23F6N5O5 — CID 46902911

About N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 46902911) has the molecular formula C31H23F6N5O5 and a molecular weight of 659.54 g/mol. Its IUPAC name is N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 46902911
• Molecular Formula: C31H23F6N5O5
• Molecular Weight: 659.54 g/mol
• Exact Mass: 659.16
• IUPAC Name: N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)C(=O)c4c[nH]c5ccccc45)c3)cc(C(F)(F)F)c2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H22F3N5O3.C2HF3O2/c1-16-7-8-20(12-25(16)36-28(40)26(38)23-13-33-24-6-4-3-5-22(23)24)35-27(39)18-9-19(29(30,31)32)11-21(10-18)37-14-17(2)34-15-37;3-2(4,5)1(6)7/h3-15,33H,1-2H3,(H,35,39)(H,36,40);(H,6,7)
• InChIKey: MMOUEVQLTMPZLU-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 146.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.54
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (CID 46902911) is N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)C(=O)c4c[nH]c5ccccc45)c3)cc(C(F)(F)F)c2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is MMOUEVQLTMPZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N5O3.C2HF3O2/c1-16-7-8-20(12-25(16)36-28(40)26(38)23-13-33-24-6-4-3-5-22(23)24)35-27(39)18-9-19(29(30,31)32)11-21(10-18)37-14-17(2)34-15-37;3-2(4,5)1(6)7/h3-15,33H,1-2H3,(H,35,39)(H,36,40);(H,6,7).

What are the key properties of N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?

N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 659.54 g/mol, XLogP of 6.70, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46902911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).