2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C33H37F3N4O3 — CID 5225064

About 2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 5225064) has the molecular formula C33H37F3N4O3 and a molecular weight of 594.68 g/mol. Its IUPAC name is 2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
• PubChem CID: 5225064
• Molecular Formula: C33H37F3N4O3
• Molecular Weight: 594.68 g/mol
• Exact Mass: 594.28
• IUPAC Name: 2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
• SMILES: COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C33H37F3N4O3/c1-23-8-6-9-24(2)31(23)38-32(42)40(17-7-19-43-3)22-30(41)39(21-25-12-14-27(15-13-25)33(34,35)36)18-16-26-20-37-29-11-5-4-10-28(26)29/h4-6,8-15,20,37H,7,16-19,21-22H2,1-3H3,(H,38,42)
• InChIKey: JHMJTVRZLWFJDW-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.68
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?

The IUPAC name of 2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 5225064) is 2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?

The canonical SMILES for 2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1c(C)cccc1C.

What is the InChIKey of 2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?

The InChIKey is JHMJTVRZLWFJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N4O3/c1-23-8-6-9-24(2)31(23)38-32(42)40(17-7-19-43-3)22-30(41)39(21-25-12-14-27(15-13-25)33(34,35)36)18-16-26-20-37-29-11-5-4-10-28(26)29/h4-6,8-15,20,37H,7,16-19,21-22H2,1-3H3,(H,38,42).

What are the key properties of 2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?

2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 594.68 g/mol, XLogP of 6.95, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 5225064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).