N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide

C31H21F3N4O3 — CID 21211165

About N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide

N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide (PubChem CID 21211165) has the molecular formula C31H21F3N4O3 and a molecular weight of 554.53 g/mol. Its IUPAC name is N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide
• PubChem CID: 21211165
• Molecular Formula: C31H21F3N4O3
• Molecular Weight: 554.53 g/mol
• Exact Mass: 554.16
• IUPAC Name: N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide
• SMILES: O=C(N/N=C\c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C31H21F3N4O3/c32-31(33,34)25-13-7-12-23(18-25)30(39)36-35-20-24-19-28(21-8-3-1-4-9-21)37(29(24)22-10-5-2-6-11-22)26-14-16-27(17-15-26)38(40)41/h1-20H,(H,36,39)/b35-20-
• InChIKey: KHKBTYXQYBTWQP-OJYCWLPVSA-N
• XLogP: 7.50
• TPSA: 89.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.53
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide (CID 21211165) is N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide is O=C(N/N=C\c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide?

The InChIKey is KHKBTYXQYBTWQP-OJYCWLPVSA-N. The full InChI is InChI=1S/C31H21F3N4O3/c32-31(33,34)25-13-7-12-23(18-25)30(39)36-35-20-24-19-28(21-8-3-1-4-9-21)37(29(24)22-10-5-2-6-11-22)26-14-16-27(17-15-26)38(40)41/h1-20H,(H,36,39)/b35-20-.

What are the key properties of N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide?

N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide has a molecular weight of 554.53 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 21211165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).