N-(4-aminocyclohexyl)-3,5-difluoro-N-[[3-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide

C27H26F2N4O4 — CID 23995638

About N-(4-aminocyclohexyl)-3,5-difluoro-N-[[3-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide

N-(4-aminocyclohexyl)-3,5-difluoro-N-[[3-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide (PubChem CID 23995638) has the molecular formula C27H26F2N4O4 and a molecular weight of 508.53 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-3,5-difluoro-N-[[3-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-(4-aminocyclohexyl)-3,5-difluoro-N-[[3-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide
• PubChem CID: 23995638
• Molecular Formula: C27H26F2N4O4
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.19
• IUPAC Name: N-(4-aminocyclohexyl)-3,5-difluoro-N-[[3-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide
• SMILES: NC1CCC(N(Cc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)C(=O)c2cc(F)cc(F)c2)CC1
• InChI: InChI=1S/C27H26F2N4O4/c28-20-13-19(14-21(29)15-20)27(35)32(24-10-6-22(30)7-11-24)16-17-2-1-3-23(12-17)31-26(34)18-4-8-25(9-5-18)33(36)37/h1-5,8-9,12-15,22,24H,6-7,10-11,16,30H2,(H,31,34)
• InChIKey: XHWJTUUHQBKTSB-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
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 N-(4-aminocyclohexyl)-3,5-difluoro-N-[[3-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide?

The IUPAC name of N-(4-aminocyclohexyl)-3,5-difluoro-N-[[3-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide (CID 23995638) is N-(4-aminocyclohexyl)-3,5-difluoro-N-[[3-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide.

What is the SMILES notation for N-(4-aminocyclohexyl)-3,5-difluoro-N-[[3-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide?

The canonical SMILES for N-(4-aminocyclohexyl)-3,5-difluoro-N-[[3-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide is NC1CCC(N(Cc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)C(=O)c2cc(F)cc(F)c2)CC1.

What is the InChIKey of N-(4-aminocyclohexyl)-3,5-difluoro-N-[[3-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide?

The InChIKey is XHWJTUUHQBKTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O4/c28-20-13-19(14-21(29)15-20)27(35)32(24-10-6-22(30)7-11-24)16-17-2-1-3-23(12-17)31-26(34)18-4-8-25(9-5-18)33(36)37/h1-5,8-9,12-15,22,24H,6-7,10-11,16,30H2,(H,31,34).

What are the key properties of N-(4-aminocyclohexyl)-3,5-difluoro-N-[[3-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide?

N-(4-aminocyclohexyl)-3,5-difluoro-N-[[3-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide has a molecular weight of 508.53 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-aminocyclohexyl)-3,5-difluoro-N-[[3-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide is sourced from PubChem (CID 23995638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).