N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide

C23H17F3N2O2S — CID 3216714

IUPACN-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(C(F)(F)F)c1)C(C(=O)NCc1ccccc1)c1cccs1
InChIInChI=1S/C23H17F3N2O2S/c1-2-20(29)28(18-11-6-10-17(14-18)23(24,25)26)21(19-12-7-13-31-19)22(30)27-15-16-8-4-3-5-9-16/h1,3-14,21H,15H2,(H,27,30)
InChIKeyFKRRUJNRRPBMBC-UHFFFAOYSA-N
MW442.46 g/mol
LogP4.79
Rot. Bonds6

About N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide

N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide (PubChem CID 3216714) has the molecular formula C23H17F3N2O2S and a molecular weight of 442.46 g/mol. Its IUPAC name is N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
PubChem CID3216714
Molecular FormulaC23H17F3N2O2S
Molecular Weight442.46 g/mol
Exact Mass442.10
IUPAC NameN-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(C(F)(F)F)c1)C(C(=O)NCc1ccccc1)c1cccs1
InChIInChI=1S/C23H17F3N2O2S/c1-2-20(29)28(18-11-6-10-17(14-18)23(24,25)26)21(19-12-7-13-31-19)22(30)27-15-16-8-4-3-5-9-16/h1,3-14,21H,15H2,(H,27,30)
InChIKeyFKRRUJNRRPBMBC-UHFFFAOYSA-N
XLogP4.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
The IUPAC name of N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide (CID 3216714) is N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
The canonical SMILES for N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide is C#CC(=O)N(c1cccc(C(F)(F)F)c1)C(C(=O)NCc1ccccc1)c1cccs1.
What is the InChIKey of N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
The InChIKey is FKRRUJNRRPBMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O2S/c1-2-20(29)28(18-11-6-10-17(14-18)23(24,25)26)21(19-12-7-13-31-19)22(30)27-15-16-8-4-3-5-9-16/h1,3-14,21H,15H2,(H,27,30).
What are the key properties of N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide has a molecular weight of 442.46 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 3216714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).