N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide

C21H21F3N2O4S — CID 3215987

About N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide

N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide (PubChem CID 3215987) has the molecular formula C21H21F3N2O4S and a molecular weight of 454.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide
• PubChem CID: 3215987
• Molecular Formula: C21H21F3N2O4S
• Molecular Weight: 454.47 g/mol
• Exact Mass: 454.12
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide
• SMILES: O=C(NC1CCCCC1)C(c1cccs1)N(C(=O)C(F)(F)F)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21F3N2O4S/c22-21(23,24)20(28)26(14-8-9-15-16(11-14)30-12-29-15)18(17-7-4-10-31-17)19(27)25-13-5-2-1-3-6-13/h4,7-11,13,18H,1-3,5-6,12H2,(H,25,27)
• InChIKey: NTGHCCQHVXICSC-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.47
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide (CID 3215987) is N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide is O=C(NC1CCCCC1)C(c1cccs1)N(C(=O)C(F)(F)F)c1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide?

The InChIKey is NTGHCCQHVXICSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4S/c22-21(23,24)20(28)26(14-8-9-15-16(11-14)30-12-29-15)18(17-7-4-10-31-17)19(27)25-13-5-2-1-3-6-13/h4,7-11,13,18H,1-3,5-6,12H2,(H,25,27).

What are the key properties of N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide?

N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide has a molecular weight of 454.47 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 3215987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).