N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-3,4-dimethyl-5-(trifluoromethyl)-2,3-dihydrothiophene-2-carboxamide

C15H14F6N2O2S — CID 163987137

IUPACN-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-3,4-dimethyl-5-(trifluoromethyl)-2,3-dihydrothiophene-2-carboxamide
SMILESCC1=C(C(F)(F)F)SC(C(=O)Nc2cc(F)c(=O)n(CC(F)F)c2)C1C
InChIInChI=1S/C15H14F6N2O2S/c1-6-7(2)12(15(19,20)21)26-11(6)13(24)22-8-3-9(16)14(25)23(4-8)5-10(17)18/h3-4,6,10-11H,5H2,1-2H3,(H,22,24)
InChIKeyTXIJPQQXJAGMAX-UHFFFAOYSA-N
MW400.34 g/mol
LogP3.78
Rot. Bonds4

About N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-3,4-dimethyl-5-(trifluoromethyl)-2,3-dihydrothiophene-2-carboxamide

N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-3,4-dimethyl-5-(trifluoromethyl)-2,3-dihydrothiophene-2-carboxamide (PubChem CID 163987137) has the molecular formula C15H14F6N2O2S and a molecular weight of 400.34 g/mol. Its IUPAC name is N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-3,4-dimethyl-5-(trifluoromethyl)-2,3-dihydrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-3,4-dimethyl-5-(trifluoromethyl)-2,3-dihydrothiophene-2-carboxamide
PubChem CID163987137
Molecular FormulaC15H14F6N2O2S
Molecular Weight400.34 g/mol
Exact Mass400.07
IUPAC NameN-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-3,4-dimethyl-5-(trifluoromethyl)-2,3-dihydrothiophene-2-carboxamide
SMILESCC1=C(C(F)(F)F)SC(C(=O)Nc2cc(F)c(=O)n(CC(F)F)c2)C1C
InChIInChI=1S/C15H14F6N2O2S/c1-6-7(2)12(15(19,20)21)26-11(6)13(24)22-8-3-9(16)14(25)23(4-8)5-10(17)18/h3-4,6,10-11H,5H2,1-2H3,(H,22,24)
InChIKeyTXIJPQQXJAGMAX-UHFFFAOYSA-N
XLogP3.78
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-3,4-dimethyl-5-(trifluoromethyl)-2,3-dihydrothiophene-2-carboxamide?
The IUPAC name of N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-3,4-dimethyl-5-(trifluoromethyl)-2,3-dihydrothiophene-2-carboxamide (CID 163987137) is N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-3,4-dimethyl-5-(trifluoromethyl)-2,3-dihydrothiophene-2-carboxamide.
What is the SMILES notation for N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-3,4-dimethyl-5-(trifluoromethyl)-2,3-dihydrothiophene-2-carboxamide?
The canonical SMILES for N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-3,4-dimethyl-5-(trifluoromethyl)-2,3-dihydrothiophene-2-carboxamide is CC1=C(C(F)(F)F)SC(C(=O)Nc2cc(F)c(=O)n(CC(F)F)c2)C1C.
What is the InChIKey of N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-3,4-dimethyl-5-(trifluoromethyl)-2,3-dihydrothiophene-2-carboxamide?
The InChIKey is TXIJPQQXJAGMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6N2O2S/c1-6-7(2)12(15(19,20)21)26-11(6)13(24)22-8-3-9(16)14(25)23(4-8)5-10(17)18/h3-4,6,10-11H,5H2,1-2H3,(H,22,24).
What are the key properties of N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-3,4-dimethyl-5-(trifluoromethyl)-2,3-dihydrothiophene-2-carboxamide?
N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-3,4-dimethyl-5-(trifluoromethyl)-2,3-dihydrothiophene-2-carboxamide has a molecular weight of 400.34 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-3,4-dimethyl-5-(trifluoromethyl)-2,3-dihydrothiophene-2-carboxamide is sourced from PubChem (CID 163987137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).