N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide

C26H27F4N3O3S — CID 4205844

About N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide

N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4205844) has the molecular formula C26H27F4N3O3S and a molecular weight of 537.58 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 4205844
• Molecular Formula: C26H27F4N3O3S
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.17
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: COCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H27F4N3O3S/c1-36-14-5-13-32(25(35)31-23-8-3-2-7-22(23)26(28,29)30)18-24(34)33(17-21-6-4-15-37-21)16-19-9-11-20(27)12-10-19/h2-4,6-12,15H,5,13-14,16-18H2,1H3,(H,31,35)
• InChIKey: RDMBLXVTAAEHKQ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	6.01
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-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide (CID 4205844) is N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide is COCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)C(=O)Nc1ccccc1C(F)(F)F.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is RDMBLXVTAAEHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N3O3S/c1-36-14-5-13-32(25(35)31-23-8-3-2-7-22(23)26(28,29)30)18-24(34)33(17-21-6-4-15-37-21)16-19-9-11-20(27)12-10-19/h2-4,6-12,15H,5,13-14,16-18H2,1H3,(H,31,35).

What are the key properties of N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?

N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 537.58 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4205844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).