N-[3-[4-[[5-[iodo(phenyl)methyl]cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide

C31H27IN4O2 — CID 170596540

About N-[3-[4-[[5-[iodo(phenyl)methyl]cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide

N-[3-[4-[[5-[iodo(phenyl)methyl]cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide (PubChem CID 170596540) has the molecular formula C31H27IN4O2 and a molecular weight of 614.49 g/mol. Its IUPAC name is N-[3-[4-[[5-[iodo(phenyl)methyl]cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[4-[[5-[iodo(phenyl)methyl]cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide
• PubChem CID: 170596540
• Molecular Formula: C31H27IN4O2
• Molecular Weight: 614.49 g/mol
• Exact Mass: 614.12
• IUPAC Name: N-[3-[4-[[5-[iodo(phenyl)methyl]cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide
• SMILES: Cn1nc(-c2ccc(NC(=O)C3=CCCC(C(I)c4ccccc4)=C3)cc2)cc1NC(=O)c1ccccc1
• InChI: InChI=1S/C31H27IN4O2/c1-36-28(34-30(37)23-11-6-3-7-12-23)20-27(35-36)21-15-17-26(18-16-21)33-31(38)25-14-8-13-24(19-25)29(32)22-9-4-2-5-10-22/h2-7,9-12,14-20,29H,8,13H2,1H3,(H,33,38)(H,34,37)
• InChIKey: DQLGDLINESOMAQ-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.49
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[5-[iodo(phenyl)methyl]cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide?

The IUPAC name of N-[3-[4-[[5-[iodo(phenyl)methyl]cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide (CID 170596540) is N-[3-[4-[[5-[iodo(phenyl)methyl]cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide.

What is the SMILES notation for N-[3-[4-[[5-[iodo(phenyl)methyl]cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide?

The canonical SMILES for N-[3-[4-[[5-[iodo(phenyl)methyl]cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide is Cn1nc(-c2ccc(NC(=O)C3=CCCC(C(I)c4ccccc4)=C3)cc2)cc1NC(=O)c1ccccc1.

What is the InChIKey of N-[3-[4-[[5-[iodo(phenyl)methyl]cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide?

The InChIKey is DQLGDLINESOMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27IN4O2/c1-36-28(34-30(37)23-11-6-3-7-12-23)20-27(35-36)21-15-17-26(18-16-21)33-31(38)25-14-8-13-24(19-25)29(32)22-9-4-2-5-10-22/h2-7,9-12,14-20,29H,8,13H2,1H3,(H,33,38)(H,34,37).

What are the key properties of N-[3-[4-[[5-[iodo(phenyl)methyl]cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide?

N-[3-[4-[[5-[iodo(phenyl)methyl]cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide has a molecular weight of 614.49 g/mol, XLogP of 7.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[5-[iodo(phenyl)methyl]cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide is sourced from PubChem (CID 170596540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).