N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide

C27H29F3N2O3S — CID 4315709

About N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide (PubChem CID 4315709) has the molecular formula C27H29F3N2O3S and a molecular weight of 518.60 g/mol. Its IUPAC name is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide
• PubChem CID: 4315709
• Molecular Formula: C27H29F3N2O3S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.19
• IUPAC Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide
• SMILES: COCCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C27H29F3N2O3S/c1-20-9-14-24(36-20)18-32(17-21-7-4-3-5-8-21)25(33)19-31(15-6-16-35-2)26(34)22-10-12-23(13-11-22)27(28,29)30/h3-5,7-14H,6,15-19H2,1-2H3
• InChIKey: QKECUUHWEYCCNK-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide (CID 4315709) is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide is COCCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide?

The InChIKey is QKECUUHWEYCCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O3S/c1-20-9-14-24(36-20)18-32(17-21-7-4-3-5-8-21)25(33)19-31(15-6-16-35-2)26(34)22-10-12-23(13-11-22)27(28,29)30/h3-5,7-14H,6,15-19H2,1-2H3.

What are the key properties of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide?

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide has a molecular weight of 518.60 g/mol, XLogP of 5.78, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 4315709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).