N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,5-bis(trifluoromethyl)benzamide

C35H35F6N3O4 — CID 3958856

About N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,5-bis(trifluoromethyl)benzamide

N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,5-bis(trifluoromethyl)benzamide (PubChem CID 3958856) has the molecular formula C35H35F6N3O4 and a molecular weight of 675.67 g/mol. Its IUPAC name is N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 3958856
• Molecular Formula: C35H35F6N3O4
• Molecular Weight: 675.67 g/mol
• Exact Mass: 675.25
• IUPAC Name: N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,5-bis(trifluoromethyl)benzamide
• SMILES: COCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(OC)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C35H35F6N3O4/c1-47-16-8-15-43(33(46)27-18-28(34(36,37)38)20-29(19-27)35(39,40)41)24-32(45)44(21-25-9-4-3-5-10-25)23-30-12-7-14-42(30)22-26-11-6-13-31(17-26)48-2/h3-7,9-14,17-20H,8,15-16,21-24H2,1-2H3
• InChIKey: AFXBRBIYBWUMFG-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 64.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.67
LogP ≤ 5	7.29
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-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,5-bis(trifluoromethyl)benzamide (CID 3958856) is N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,5-bis(trifluoromethyl)benzamide is COCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(OC)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is AFXBRBIYBWUMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F6N3O4/c1-47-16-8-15-43(33(46)27-18-28(34(36,37)38)20-29(19-27)35(39,40)41)24-32(45)44(21-25-9-4-3-5-10-25)23-30-12-7-14-42(30)22-26-11-6-13-31(17-26)48-2/h3-7,9-14,17-20H,8,15-16,21-24H2,1-2H3.

What are the key properties of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,5-bis(trifluoromethyl)benzamide?

N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 675.67 g/mol, XLogP of 7.29, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 3958856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).