4-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzamide

C22H19ClFN3O3 — CID 5135461

About 4-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzamide

4-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzamide (PubChem CID 5135461) has the molecular formula C22H19ClFN3O3 and a molecular weight of 427.86 g/mol. Its IUPAC name is 4-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzamide
• PubChem CID: 5135461
• Molecular Formula: C22H19ClFN3O3
• Molecular Weight: 427.86 g/mol
• Exact Mass: 427.11
• IUPAC Name: 4-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzamide
• SMILES: C=CCN(Cc1cccn1Cc1cccc(F)c1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C22H19ClFN3O3/c1-2-10-26(22(28)17-8-9-20(23)21(13-17)27(29)30)15-19-7-4-11-25(19)14-16-5-3-6-18(24)12-16/h2-9,11-13H,1,10,14-15H2
• InChIKey: WMHKDZYYBLPNQE-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 68.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.86
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 4-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzamide?

The IUPAC name of 4-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzamide (CID 5135461) is 4-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzamide.

What is the SMILES notation for 4-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzamide?

The canonical SMILES for 4-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzamide is C=CCN(Cc1cccn1Cc1cccc(F)c1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.

What is the InChIKey of 4-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzamide?

The InChIKey is WMHKDZYYBLPNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O3/c1-2-10-26(22(28)17-8-9-20(23)21(13-17)27(29)30)15-19-7-4-11-25(19)14-16-5-3-6-18(24)12-16/h2-9,11-13H,1,10,14-15H2.

What are the key properties of 4-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzamide?

4-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzamide has a molecular weight of 427.86 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 5135461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).