4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide

C22H23ClFN3O3 — CID 149471257

About 4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide

4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide (PubChem CID 149471257) has the molecular formula C22H23ClFN3O3 and a molecular weight of 431.90 g/mol. Its IUPAC name is 4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
• PubChem CID: 149471257
• Molecular Formula: C22H23ClFN3O3
• Molecular Weight: 431.90 g/mol
• Exact Mass: 431.14
• IUPAC Name: 4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
• SMILES: CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(Nc3cc(F)ccc3[N+](=O)[O-])C[C@@H]12
• InChI: InChI=1S/C22H23ClFN3O3/c1-2-18(26-22(28)12-3-5-13(23)6-4-12)21-16-10-15(11-17(16)21)25-19-9-14(24)7-8-20(19)27(29)30/h3-9,15-18,21,25H,2,10-11H2,1H3,(H,26,28)/t15?,16-,17+,18?,21?
• InChIKey: ZBKDCJOKNHZFPM-WHWMZARZSA-N
• XLogP: 5.03
• TPSA: 84.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.90
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide?

The IUPAC name of 4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide (CID 149471257) is 4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide.

What is the SMILES notation for 4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide?

The canonical SMILES for 4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide is CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(Nc3cc(F)ccc3[N+](=O)[O-])C[C@@H]12.

What is the InChIKey of 4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide?

The InChIKey is ZBKDCJOKNHZFPM-WHWMZARZSA-N. The full InChI is InChI=1S/C22H23ClFN3O3/c1-2-18(26-22(28)12-3-5-13(23)6-4-12)21-16-10-15(11-17(16)21)25-19-9-14(24)7-8-20(19)27(29)30/h3-9,15-18,21,25H,2,10-11H2,1H3,(H,26,28)/t15?,16-,17+,18?,21?.

What are the key properties of 4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide?

4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide has a molecular weight of 431.90 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide is sourced from PubChem (CID 149471257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).