4-[2-[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide

C27H34FN5O4 — CID 42709597

About 4-[2-[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide

4-[2-[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide (PubChem CID 42709597) has the molecular formula C27H34FN5O4 and a molecular weight of 511.60 g/mol. Its IUPAC name is 4-[2-[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
• PubChem CID: 42709597
• Molecular Formula: C27H34FN5O4
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.26
• IUPAC Name: 4-[2-[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
• SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(CCN(Cc2ccc(F)cc2)C(=O)C2CCCCC2)CC1
• InChI: InChI=1S/C27H34FN5O4/c28-23-8-6-21(7-9-23)20-32(26(34)22-4-2-1-3-5-22)19-16-30-14-17-31(18-15-30)27(35)29-24-10-12-25(13-11-24)33(36)37/h6-13,22H,1-5,14-20H2,(H,29,35)
• InChIKey: KHTKZKOBJVXZFE-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 99.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[2-[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[2-[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide (CID 42709597) is 4-[2-[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[2-[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[2-[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(CCN(Cc2ccc(F)cc2)C(=O)C2CCCCC2)CC1.

What is the InChIKey of 4-[2-[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide?

The InChIKey is KHTKZKOBJVXZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O4/c28-23-8-6-21(7-9-23)20-32(26(34)22-4-2-1-3-5-22)19-16-30-14-17-31(18-15-30)27(35)29-24-10-12-25(13-11-24)33(36)37/h6-13,22H,1-5,14-20H2,(H,29,35).

What are the key properties of 4-[2-[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide?

4-[2-[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 511.60 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42709597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).