N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide

C28H29F6N3O3S — CID 3903281

About N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide

N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3903281) has the molecular formula C28H29F6N3O3S and a molecular weight of 601.61 g/mol. Its IUPAC name is N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 3903281
• Molecular Formula: C28H29F6N3O3S
• Molecular Weight: 601.61 g/mol
• Exact Mass: 601.18
• IUPAC Name: N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H29F6N3O3S/c1-2-40-12-7-11-36(26(39)35-23-15-21(27(29,30)31)14-22(16-23)28(32,33)34)19-25(38)37(18-24-10-6-13-41-24)17-20-8-4-3-5-9-20/h3-6,8-10,13-16H,2,7,11-12,17-19H2,1H3,(H,35,39)
• InChIKey: QWILAQOAKJFDBQ-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.61
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
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-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide (CID 3903281) is N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide is CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is QWILAQOAKJFDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F6N3O3S/c1-2-40-12-7-11-36(26(39)35-23-15-21(27(29,30)31)14-22(16-23)28(32,33)34)19-25(38)37(18-24-10-6-13-41-24)17-20-8-4-3-5-9-20/h3-6,8-10,13-16H,2,7,11-12,17-19H2,1H3,(H,35,39).

What are the key properties of N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide?

N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 601.61 g/mol, XLogP of 7.28, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3903281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).