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

C31H37FN4O4 — CID 3605647

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

N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide (PubChem CID 3605647) has the molecular formula C31H37FN4O4 and a molecular weight of 548.66 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide
• PubChem CID: 3605647
• Molecular Formula: C31H37FN4O4
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.28
• IUPAC Name: N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide
• SMILES: CCC(C)N(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C31H37FN4O4/c1-3-23(2)34(31(38)25-13-17-28(18-14-25)36(39)40)22-30(37)35(27-8-5-4-6-9-27)21-29-10-7-19-33(29)20-24-11-15-26(32)16-12-24/h7,10-19,23,27H,3-6,8-9,20-22H2,1-2H3
• InChIKey: VXSSGNSDBBPEER-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 88.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
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-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide?

The IUPAC name of N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide (CID 3605647) is N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide.

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

The canonical SMILES for N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide is CCC(C)N(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is VXSSGNSDBBPEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O4/c1-3-23(2)34(31(38)25-13-17-28(18-14-25)36(39)40)22-30(37)35(27-8-5-4-6-9-27)21-29-10-7-19-33(29)20-24-11-15-26(32)16-12-24/h7,10-19,23,27H,3-6,8-9,20-22H2,1-2H3.

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

N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide has a molecular weight of 548.66 g/mol, XLogP of 6.19, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide is sourced from PubChem (CID 3605647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).