4-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

C34H44FN3O2 — CID 5258437

About 4-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

4-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 5258437) has the molecular formula C34H44FN3O2 and a molecular weight of 545.74 g/mol. Its IUPAC name is 4-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
• PubChem CID: 5258437
• Molecular Formula: C34H44FN3O2
• Molecular Weight: 545.74 g/mol
• Exact Mass: 545.34
• IUPAC Name: 4-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
• SMILES: CCCCc1ccc(C(=O)N(CC(=O)N(Cc2cccn2Cc2ccc(F)cc2)C2CCCCC2)C(C)C)cc1
• InChI: InChI=1S/C34H44FN3O2/c1-4-5-10-27-14-18-29(19-15-27)34(40)37(26(2)3)25-33(39)38(31-11-7-6-8-12-31)24-32-13-9-22-36(32)23-28-16-20-30(35)21-17-28/h9,13-22,26,31H,4-8,10-12,23-25H2,1-3H3
• InChIKey: DUKULMIDTLPDHG-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.74
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The IUPAC name of 4-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 5258437) is 4-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

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

The canonical SMILES for 4-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is CCCCc1ccc(C(=O)N(CC(=O)N(Cc2cccn2Cc2ccc(F)cc2)C2CCCCC2)C(C)C)cc1.

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

The InChIKey is DUKULMIDTLPDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44FN3O2/c1-4-5-10-27-14-18-29(19-15-27)34(40)37(26(2)3)25-33(39)38(31-11-7-6-8-12-31)24-32-13-9-22-36(32)23-28-16-20-30(35)21-17-28/h9,13-22,26,31H,4-8,10-12,23-25H2,1-3H3.

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

4-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 545.74 g/mol, XLogP of 7.23, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 5258437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).