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

C37H42FN3O2 — CID 5023389

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

N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-phenylbenzamide (PubChem CID 5023389) has the molecular formula C37H42FN3O2 and a molecular weight of 579.76 g/mol. Its IUPAC name is N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-phenylbenzamide
• PubChem CID: 5023389
• Molecular Formula: C37H42FN3O2
• Molecular Weight: 579.76 g/mol
• Exact Mass: 579.33
• IUPAC Name: N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-phenylbenzamide
• SMILES: CCCCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C37H42FN3O2/c1-2-3-24-40(37(43)32-20-18-31(19-21-32)30-11-6-4-7-12-30)28-36(42)41(34-13-8-5-9-14-34)27-35-15-10-25-39(35)26-29-16-22-33(38)23-17-29/h4,6-7,10-12,15-23,25,34H,2-3,5,8-9,13-14,24,26-28H2,1H3
• InChIKey: VJCOXKODCDILSZ-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.76
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-phenylbenzamide (CID 5023389) is N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-phenylbenzamide.

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

The canonical SMILES for N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-phenylbenzamide is CCCCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)c1ccc(-c2ccccc2)cc1.

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

The InChIKey is VJCOXKODCDILSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN3O2/c1-2-3-24-40(37(43)32-20-18-31(19-21-32)30-11-6-4-7-12-30)28-36(42)41(34-13-8-5-9-14-34)27-35-15-10-25-39(35)26-29-16-22-33(38)23-17-29/h4,6-7,10-12,15-23,25,34H,2-3,5,8-9,13-14,24,26-28H2,1H3.

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

N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-phenylbenzamide has a molecular weight of 579.76 g/mol, XLogP of 7.95, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-phenylbenzamide is sourced from PubChem (CID 5023389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).