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

C32H40FN3O4 — CID 3941732

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

N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide (PubChem CID 3941732) has the molecular formula C32H40FN3O4 and a molecular weight of 549.69 g/mol. Its IUPAC name is N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide
• PubChem CID: 3941732
• Molecular Formula: C32H40FN3O4
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.30
• IUPAC Name: N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide
• SMILES: COCCCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C32H40FN3O4/c1-39-21-7-20-35(32(38)26-13-17-30(40-2)18-14-26)24-31(37)36(28-8-4-3-5-9-28)23-29-10-6-19-34(29)22-25-11-15-27(33)16-12-25/h6,10-19,28H,3-5,7-9,20-24H2,1-2H3
• InChIKey: ZZSPSGUAGNRTMA-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 64.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	5.52
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]-4-methoxy-N-(3-methoxypropyl)benzamide?

The IUPAC name of N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide (CID 3941732) is N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide.

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

The canonical SMILES for N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide is COCCCN(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]-4-methoxy-N-(3-methoxypropyl)benzamide?

The InChIKey is ZZSPSGUAGNRTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN3O4/c1-39-21-7-20-35(32(38)26-13-17-30(40-2)18-14-26)24-31(37)36(28-8-4-3-5-9-28)23-29-10-6-19-34(29)22-25-11-15-27(33)16-12-25/h6,10-19,28H,3-5,7-9,20-24H2,1-2H3.

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

N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide has a molecular weight of 549.69 g/mol, XLogP of 5.52, 13 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]-4-methoxy-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 3941732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).