3-ethylsulfonyl-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide

C12H8F6N4O3S2 — CID 118294577

IUPAC3-ethylsulfonyl-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H8F6N4O3S2/c1-2-27(24,25)6-3-5(11(13,14)15)4-19-7(6)8(23)20-10-22-21-9(26-10)12(16,17)18/h3-4H,2H2,1H3,(H,20,22,23)
InChIKeyITTDQOIJDVVSFF-UHFFFAOYSA-N
MW434.34 g/mol
LogP3.02
Rot. Bonds4

About 3-ethylsulfonyl-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide

3-ethylsulfonyl-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide (PubChem CID 118294577) has the molecular formula C12H8F6N4O3S2 and a molecular weight of 434.34 g/mol. Its IUPAC name is 3-ethylsulfonyl-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-ethylsulfonyl-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide
PubChem CID118294577
Molecular FormulaC12H8F6N4O3S2
Molecular Weight434.34 g/mol
Exact Mass433.99
IUPAC Name3-ethylsulfonyl-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H8F6N4O3S2/c1-2-27(24,25)6-3-5(11(13,14)15)4-19-7(6)8(23)20-10-22-21-9(26-10)12(16,17)18/h3-4H,2H2,1H3,(H,20,22,23)
InChIKeyITTDQOIJDVVSFF-UHFFFAOYSA-N
XLogP3.02
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-ethylsulfonyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide
CID 118298962
3-ethylsulfonyl-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 118299060
5-(1,1-difluoroethyl)-3-ethylsulfonylpyridine-2-carboxylic acid
CID 162442570
2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 784732
5-(2-cyanopropan-2-yl)-3-ethylsulfonyl-N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]pyridine-2-carboxamide
CID 142414434
N-[4-chloro-2-methyl-6-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 174991573
4-(methylsulfonylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 38782405
1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]ethanone
CID 159170726
3-ethylsulfonyl-N-[5-(trifluoromethyl)-2-pyridinyl]-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyridine-2-carboxamide
CID 171058671
ethyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate
CID 2780200
1-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 21498375
3-ethylsulfonyl-N-[3-methyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 118533945

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide?
The IUPAC name of 3-ethylsulfonyl-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide (CID 118294577) is 3-ethylsulfonyl-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-ethylsulfonyl-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-ethylsulfonyl-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 3-ethylsulfonyl-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide?
The InChIKey is ITTDQOIJDVVSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6N4O3S2/c1-2-27(24,25)6-3-5(11(13,14)15)4-19-7(6)8(23)20-10-22-21-9(26-10)12(16,17)18/h3-4H,2H2,1H3,(H,20,22,23).
What are the key properties of 3-ethylsulfonyl-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide?
3-ethylsulfonyl-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide has a molecular weight of 434.34 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 118294577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).