5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide

C21H21F3N2O2S — CID 24676795

About 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide

5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide (PubChem CID 24676795) has the molecular formula C21H21F3N2O2S and a molecular weight of 422.47 g/mol. Its IUPAC name is 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide
• PubChem CID: 24676795
• Molecular Formula: C21H21F3N2O2S
• Molecular Weight: 422.47 g/mol
• Exact Mass: 422.13
• IUPAC Name: 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide
• SMILES: Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)NCC#Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C21H21F3N2O2S/c1-13-11-16(26-19(28)20(2,3)4)29-17(13)18(27)25-10-6-8-14-7-5-9-15(12-14)21(22,23)24/h5,7,9,11-12H,10H2,1-4H3,(H,25,27)(H,26,28)
• InChIKey: JFTNHFMBQCQQBH-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.47
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide?

The IUPAC name of 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide (CID 24676795) is 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide?

The canonical SMILES for 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide is Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)NCC#Cc1cccc(C(F)(F)F)c1.

What is the InChIKey of 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide?

The InChIKey is JFTNHFMBQCQQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2S/c1-13-11-16(26-19(28)20(2,3)4)29-17(13)18(27)25-10-6-8-14-7-5-9-15(12-14)21(22,23)24/h5,7,9,11-12H,10H2,1-4H3,(H,25,27)(H,26,28).

What are the key properties of 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide?

5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide has a molecular weight of 422.47 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide is sourced from PubChem (CID 24676795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).