5-cyano-N-methyl-N-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfinamide

C16H11F6N3OS — CID 177189328

IUPAC5-cyano-N-methyl-N-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfinamide
SMILESCN(C(c1ccc(C(F)(F)F)cc1)C(F)(F)F)S(=O)c1cncc(C#N)c1
InChIInChI=1S/C16H11F6N3OS/c1-25(27(26)13-6-10(7-23)8-24-9-13)14(16(20,21)22)11-2-4-12(5-3-11)15(17,18)19/h2-6,8-9,14H,1H3
InChIKeyYJIOWXVVFYLHFZ-UHFFFAOYSA-N
MW407.34 g/mol
LogP4.23
Rot. Bonds4

About 5-cyano-N-methyl-N-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfinamide

5-cyano-N-methyl-N-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfinamide (PubChem CID 177189328) has the molecular formula C16H11F6N3OS and a molecular weight of 407.34 g/mol. Its IUPAC name is 5-cyano-N-methyl-N-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfinamide.

Molecular Properties

Compound Name5-cyano-N-methyl-N-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfinamide
PubChem CID177189328
Molecular FormulaC16H11F6N3OS
Molecular Weight407.34 g/mol
Exact Mass407.05
IUPAC Name5-cyano-N-methyl-N-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfinamide
SMILESCN(C(c1ccc(C(F)(F)F)cc1)C(F)(F)F)S(=O)c1cncc(C#N)c1
InChIInChI=1S/C16H11F6N3OS/c1-25(27(26)13-6-10(7-23)8-24-9-13)14(16(20,21)22)11-2-4-12(5-3-11)15(17,18)19/h2-6,8-9,14H,1H3
InChIKeyYJIOWXVVFYLHFZ-UHFFFAOYSA-N
XLogP4.23
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[methyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfonimidoyl]pyridine-3-carbonitrile
CID 177189362
5-[ethyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile
CID 177189572
5-sulfanylpyridine-3-carbonitrile;(1R)-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 177189407
5-[methyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpyridine-3-carbonitrile
CID 168899060
5-[[(1R)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]-methylamino]pyridine-3-carbonitrile
CID 177189506
5-[ethyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile
CID 177189552
5-[[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfonimidoyl]pyridine-3-carbonitrile
CID 177189346
2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 177189290
(R)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-iodophenyl)ethyl]propane-2-sulfinamide
CID 150795926
2,2,2-trifluoro-N,N-dimethyl-1-pyridin-4-ylethanamine
CID 116914393
5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]pyridine-3-sulfonamide
CID 168898967
5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyridine-3-sulfonamide
CID 168898921

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-methyl-N-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfinamide?
The IUPAC name of 5-cyano-N-methyl-N-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfinamide (CID 177189328) is 5-cyano-N-methyl-N-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfinamide.
What is the SMILES notation for 5-cyano-N-methyl-N-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfinamide?
The canonical SMILES for 5-cyano-N-methyl-N-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfinamide is CN(C(c1ccc(C(F)(F)F)cc1)C(F)(F)F)S(=O)c1cncc(C#N)c1.
What is the InChIKey of 5-cyano-N-methyl-N-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfinamide?
The InChIKey is YJIOWXVVFYLHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6N3OS/c1-25(27(26)13-6-10(7-23)8-24-9-13)14(16(20,21)22)11-2-4-12(5-3-11)15(17,18)19/h2-6,8-9,14H,1H3.
What are the key properties of 5-cyano-N-methyl-N-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfinamide?
5-cyano-N-methyl-N-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfinamide has a molecular weight of 407.34 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-methyl-N-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfinamide is sourced from PubChem (CID 177189328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).