[4-[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(4-nitrophenyl)methanone

C29H24F2N4O4 — CID 42789043

About [4-[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(4-nitrophenyl)methanone

[4-[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 42789043) has the molecular formula C29H24F2N4O4 and a molecular weight of 530.53 g/mol. Its IUPAC name is [4-[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [4-[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(4-nitrophenyl)methanone
• PubChem CID: 42789043
• Molecular Formula: C29H24F2N4O4
• Molecular Weight: 530.53 g/mol
• Exact Mass: 530.18
• IUPAC Name: [4-[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(4-nitrophenyl)methanone
• SMILES: Cc1c(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc(-c2ccccc2)n1-c1ccc(F)cc1F
• InChI: InChI=1S/C29H24F2N4O4/c1-19-24(18-27(20-5-3-2-4-6-20)34(19)26-12-9-22(30)17-25(26)31)29(37)33-15-13-32(14-16-33)28(36)21-7-10-23(11-8-21)35(38)39/h2-12,17-18H,13-16H2,1H3
• InChIKey: YSFKGBHIJPGFCD-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 88.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.53
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', '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-[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(4-nitrophenyl)methanone?

The IUPAC name of [4-[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(4-nitrophenyl)methanone (CID 42789043) is [4-[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(4-nitrophenyl)methanone.

What is the SMILES notation for [4-[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(4-nitrophenyl)methanone?

The canonical SMILES for [4-[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(4-nitrophenyl)methanone is Cc1c(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc(-c2ccccc2)n1-c1ccc(F)cc1F.

What is the InChIKey of [4-[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(4-nitrophenyl)methanone?

The InChIKey is YSFKGBHIJPGFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N4O4/c1-19-24(18-27(20-5-3-2-4-6-20)34(19)26-12-9-22(30)17-25(26)31)29(37)33-15-13-32(14-16-33)28(36)21-7-10-23(11-8-21)35(38)39/h2-12,17-18H,13-16H2,1H3.

What are the key properties of [4-[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(4-nitrophenyl)methanone?

[4-[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 530.53 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 42789043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).