2-[butylcarbamoyl(propyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C28H35F3N4O2 — CID 4620293

About 2-[butylcarbamoyl(propyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

2-[butylcarbamoyl(propyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 4620293) has the molecular formula C28H35F3N4O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is 2-[butylcarbamoyl(propyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[butylcarbamoyl(propyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
• PubChem CID: 4620293
• Molecular Formula: C28H35F3N4O2
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.27
• IUPAC Name: 2-[butylcarbamoyl(propyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
• SMILES: CCCCNC(=O)N(CCC)CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C28H35F3N4O2/c1-3-5-15-32-27(37)35(16-4-2)20-26(36)34(19-21-10-12-23(13-11-21)28(29,30)31)17-14-22-18-33-25-9-7-6-8-24(22)25/h6-13,18,33H,3-5,14-17,19-20H2,1-2H3,(H,32,37)
• InChIKey: AQXYGYJPJBIIBO-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[butylcarbamoyl(propyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?

The IUPAC name of 2-[butylcarbamoyl(propyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 4620293) is 2-[butylcarbamoyl(propyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-[butylcarbamoyl(propyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?

The canonical SMILES for 2-[butylcarbamoyl(propyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is CCCCNC(=O)N(CCC)CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[butylcarbamoyl(propyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?

The InChIKey is AQXYGYJPJBIIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O2/c1-3-5-15-32-27(37)35(16-4-2)20-26(36)34(19-21-10-12-23(13-11-21)28(29,30)31)17-14-22-18-33-25-9-7-6-8-24(22)25/h6-13,18,33H,3-5,14-17,19-20H2,1-2H3,(H,32,37).

What are the key properties of 2-[butylcarbamoyl(propyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?

2-[butylcarbamoyl(propyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 516.61 g/mol, XLogP of 5.98, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butylcarbamoyl(propyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 4620293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).