N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-nitrobenzamide

C31H37FN4O5 — CID 3982413

About N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-nitrobenzamide

N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-nitrobenzamide (PubChem CID 3982413) has the molecular formula C31H37FN4O5 and a molecular weight of 564.66 g/mol. Its IUPAC name is N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-nitrobenzamide
• PubChem CID: 3982413
• Molecular Formula: C31H37FN4O5
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.27
• IUPAC Name: N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-nitrobenzamide
• SMILES: COCCCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C31H37FN4O5/c1-41-19-7-18-34(31(38)25-8-5-11-28(20-25)36(39)40)23-30(37)35(27-9-3-2-4-10-27)22-29-12-6-17-33(29)21-24-13-15-26(32)16-14-24/h5-6,8,11-17,20,27H,2-4,7,9-10,18-19,21-23H2,1H3
• InChIKey: CPSHVNYKAOYATN-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 97.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-nitrobenzamide?

The IUPAC name of N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-nitrobenzamide (CID 3982413) is N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-nitrobenzamide.

What is the SMILES notation for N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-nitrobenzamide?

The canonical SMILES for N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-nitrobenzamide is COCCCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-nitrobenzamide?

The InChIKey is CPSHVNYKAOYATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O5/c1-41-19-7-18-34(31(38)25-8-5-11-28(20-25)36(39)40)23-30(37)35(27-9-3-2-4-10-27)22-29-12-6-17-33(29)21-24-13-15-26(32)16-14-24/h5-6,8,11-17,20,27H,2-4,7,9-10,18-19,21-23H2,1H3.

What are the key properties of N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-nitrobenzamide?

N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-nitrobenzamide has a molecular weight of 564.66 g/mol, XLogP of 5.42, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-nitrobenzamide is sourced from PubChem (CID 3982413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).