N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C21H23F3N2O2S — CID 18281791

About N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 18281791) has the molecular formula C21H23F3N2O2S and a molecular weight of 424.49 g/mol. Its IUPAC name is N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
• PubChem CID: 18281791
• Molecular Formula: C21H23F3N2O2S
• Molecular Weight: 424.49 g/mol
• Exact Mass: 424.14
• IUPAC Name: N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
• SMILES: CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C21H23F3N2O2S/c1-2-26(20(28)18-12-14-8-4-3-5-11-17(14)29-18)13-19(27)25-16-10-7-6-9-15(16)21(22,23)24/h6-7,9-10,12H,2-5,8,11,13H2,1H3,(H,25,27)
• InChIKey: ZARHSESVLWULSK-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.49
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?

The IUPAC name of N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 18281791) is N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

What is the SMILES notation for N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?

The canonical SMILES for N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc2c(s1)CCCCC2.

What is the InChIKey of N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?

The InChIKey is ZARHSESVLWULSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2S/c1-2-26(20(28)18-12-14-8-4-3-5-11-17(14)29-18)13-19(27)25-16-10-7-6-9-15(16)21(22,23)24/h6-7,9-10,12H,2-5,8,11,13H2,1H3,(H,25,27).

What are the key properties of N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?

N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 424.49 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 18281791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).