2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide

C27H24FN5O4 — CID 39974772

About 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide

2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide (PubChem CID 39974772) has the molecular formula C27H24FN5O4 and a molecular weight of 501.52 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
• PubChem CID: 39974772
• Molecular Formula: C27H24FN5O4
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.18
• IUPAC Name: 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
• SMILES: CN(C)c1ccc(C(=O)c2ccccc2C(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H24FN5O4/c1-31(2)22-12-11-18(16-23(22)33(36)37)25(34)20-9-4-5-10-21(20)27(35)30-24(26-29-13-14-32(26)3)17-7-6-8-19(28)15-17/h4-16,24H,1-3H3,(H,30,35)/t24-/m0/s1
• InChIKey: ZUXVBBHMGOISBW-DEOSSOPVSA-N
• XLogP: 4.28
• TPSA: 110.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide?

The IUPAC name of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide (CID 39974772) is 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide.

What is the SMILES notation for 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide?

The canonical SMILES for 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide is CN(C)c1ccc(C(=O)c2ccccc2C(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)cc1[N+](=O)[O-].

What is the InChIKey of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide?

The InChIKey is ZUXVBBHMGOISBW-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H24FN5O4/c1-31(2)22-12-11-18(16-23(22)33(36)37)25(34)20-9-4-5-10-21(20)27(35)30-24(26-29-13-14-32(26)3)17-7-6-8-19(28)15-17/h4-16,24H,1-3H3,(H,30,35)/t24-/m0/s1.

What are the key properties of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide?

2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide has a molecular weight of 501.52 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide is sourced from PubChem (CID 39974772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).