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

C27H27F4N3O3S — CID 5064442

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

N-[(4-fluorophenyl)methyl]-2-[oxolan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 5064442) has the molecular formula C27H27F4N3O3S and a molecular weight of 549.59 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[oxolan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[oxolan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 5064442
• Molecular Formula: C27H27F4N3O3S
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.17
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[oxolan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: O=C(CN(CC1CCCO1)C(=O)Nc1ccc(C(F)(F)F)cc1)N(Cc1ccc(F)cc1)Cc1cccs1
• InChI: InChI=1S/C27H27F4N3O3S/c28-21-9-5-19(6-10-21)15-33(17-24-4-2-14-38-24)25(35)18-34(16-23-3-1-13-37-23)26(36)32-22-11-7-20(8-12-22)27(29,30)31/h2,4-12,14,23H,1,3,13,15-18H2,(H,32,36)
• InChIKey: UVBOAMDWHAFJFG-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[oxolan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[oxolan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide (CID 5064442) is N-[(4-fluorophenyl)methyl]-2-[oxolan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide.

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

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[oxolan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide is O=C(CN(CC1CCCO1)C(=O)Nc1ccc(C(F)(F)F)cc1)N(Cc1ccc(F)cc1)Cc1cccs1.

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

The InChIKey is UVBOAMDWHAFJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N3O3S/c28-21-9-5-19(6-10-21)15-33(17-24-4-2-14-38-24)25(35)18-34(16-23-3-1-13-37-23)26(36)32-22-11-7-20(8-12-22)27(29,30)31/h2,4-12,14,23H,1,3,13,15-18H2,(H,32,36).

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

N-[(4-fluorophenyl)methyl]-2-[oxolan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 549.59 g/mol, XLogP of 6.15, 9 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-[oxolan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 5064442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).