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

C33H42FN3O4 — CID 3908246

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

N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide (PubChem CID 3908246) has the molecular formula C33H42FN3O4 and a molecular weight of 563.71 g/mol. Its IUPAC name is N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide
• PubChem CID: 3908246
• Molecular Formula: C33H42FN3O4
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.32
• IUPAC Name: N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide
• SMILES: CCOCCCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C33H42FN3O4/c1-3-41-22-8-21-36(33(39)27-14-18-31(40-2)19-15-27)25-32(38)37(29-9-5-4-6-10-29)24-30-11-7-20-35(30)23-26-12-16-28(34)17-13-26/h7,11-20,29H,3-6,8-10,21-25H2,1-2H3
• InChIKey: VMKBZJNQMKGYPA-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 64.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-ethoxypropyl)-4-methoxybenzamide?

The IUPAC name of N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide (CID 3908246) is N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide.

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

The canonical SMILES for N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide is CCOCCCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)c1ccc(OC)cc1.

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

The InChIKey is VMKBZJNQMKGYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN3O4/c1-3-41-22-8-21-36(33(39)27-14-18-31(40-2)19-15-27)25-32(38)37(29-9-5-4-6-10-29)24-30-11-7-20-35(30)23-26-12-16-28(34)17-13-26/h7,11-20,29H,3-6,8-10,21-25H2,1-2H3.

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

N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide has a molecular weight of 563.71 g/mol, XLogP of 5.91, 14 rotatable bonds, 0 hydrogen bond donors, and 5 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-ethoxypropyl)-4-methoxybenzamide is sourced from PubChem (CID 3908246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).