3-ethylsulfonyl-N-[1-methyl-4-(trifluoromethyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide

C16H13F6N3O3S — CID 118533956

IUPAC3-ethylsulfonyl-N-[1-methyl-4-(trifluoromethyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)/N=c1/cc(C(F)(F)F)ccn1C
InChIInChI=1S/C16H13F6N3O3S/c1-3-29(27,28)11-6-10(16(20,21)22)8-23-13(11)14(26)24-12-7-9(15(17,18)19)4-5-25(12)2/h4-8H,3H2,1-2H3/b24-12-
InChIKeyBBKHPGYXWZDJJP-MSXFZWOLSA-N
MW441.35 g/mol
LogP2.99
Rot. Bonds3

About 3-ethylsulfonyl-N-[1-methyl-4-(trifluoromethyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide

3-ethylsulfonyl-N-[1-methyl-4-(trifluoromethyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118533956) has the molecular formula C16H13F6N3O3S and a molecular weight of 441.35 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-[1-methyl-4-(trifluoromethyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-ethylsulfonyl-N-[1-methyl-4-(trifluoromethyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118533956
Molecular FormulaC16H13F6N3O3S
Molecular Weight441.35 g/mol
Exact Mass441.06
IUPAC Name3-ethylsulfonyl-N-[1-methyl-4-(trifluoromethyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)/N=c1/cc(C(F)(F)F)ccn1C
InChIInChI=1S/C16H13F6N3O3S/c1-3-29(27,28)11-6-10(16(20,21)22)8-23-13(11)14(26)24-12-7-9(15(17,18)19)4-5-25(12)2/h4-8H,3H2,1-2H3/b24-12-
InChIKeyBBKHPGYXWZDJJP-MSXFZWOLSA-N
XLogP2.99
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Methyl-5-[(2,3,6-trifluorophenyl)[(3,3,3-trifluoropropyl)sulfonyl]methyl]pyridine-2-carboxamide
CID 25221473
4-Methyl-5-[4,4,4-trifluorobutylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide
CID 25221477
5-[[(3,3-Difluorobutyl)sulfonyl](2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide
CID 25221598
[3-Methylsulfonyl-5-(trifluoromethyl)pyridin-2-yl]-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone
CID 25256086
[4-[2-[3-Fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-[3-methylsulfonyl-5-(trifluoromethyl)pyridin-2-yl]methanone
CID 46207961
N,N,4-Trimethyl-5-[(2,3,6-trifluorophenyl)[(3,3,3-trifluoropropyl)sulfonyl]methyl]pyridine-2-carboxamide
CID 49764978
3-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 51039873
N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 51040088
N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 51040510
N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-propan-2-ylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 51040735
3-methylsulfonyl-N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 51042253
5-[(4-fluorophenyl)sulfonyl-(2,3,6-trifluorophenyl)methyl]-N,N,4-trimethylpyridine-2-carboxamide
CID 57736405

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-[1-methyl-4-(trifluoromethyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 3-ethylsulfonyl-N-[1-methyl-4-(trifluoromethyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 118533956) is 3-ethylsulfonyl-N-[1-methyl-4-(trifluoromethyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-ethylsulfonyl-N-[1-methyl-4-(trifluoromethyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 3-ethylsulfonyl-N-[1-methyl-4-(trifluoromethyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)/N=c1/cc(C(F)(F)F)ccn1C.
What is the InChIKey of 3-ethylsulfonyl-N-[1-methyl-4-(trifluoromethyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is BBKHPGYXWZDJJP-MSXFZWOLSA-N. The full InChI is InChI=1S/C16H13F6N3O3S/c1-3-29(27,28)11-6-10(16(20,21)22)8-23-13(11)14(26)24-12-7-9(15(17,18)19)4-5-25(12)2/h4-8H,3H2,1-2H3/b24-12-.
What are the key properties of 3-ethylsulfonyl-N-[1-methyl-4-(trifluoromethyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide?
3-ethylsulfonyl-N-[1-methyl-4-(trifluoromethyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 441.35 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N-[1-methyl-4-(trifluoromethyl)-2-pyridinylidene]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118533956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).