5-[methyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpyridine-3-carbonitrile

C15H11F4N3S — CID 168899060

IUPAC5-[methyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpyridine-3-carbonitrile
SMILESCN(Sc1cncc(C#N)c1)C(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C15H11F4N3S/c1-22(23-13-6-10(7-20)8-21-9-13)14(15(17,18)19)11-2-4-12(16)5-3-11/h2-6,8-9,14H,1H3
InChIKeyFAXIEWRNXYCLKQ-UHFFFAOYSA-N
MW341.33 g/mol
LogP4.33
Rot. Bonds4

About 5-[methyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpyridine-3-carbonitrile

5-[methyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpyridine-3-carbonitrile (PubChem CID 168899060) has the molecular formula C15H11F4N3S and a molecular weight of 341.33 g/mol. Its IUPAC name is 5-[methyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[methyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpyridine-3-carbonitrile
PubChem CID168899060
Molecular FormulaC15H11F4N3S
Molecular Weight341.33 g/mol
Exact Mass341.06
IUPAC Name5-[methyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpyridine-3-carbonitrile
SMILESCN(Sc1cncc(C#N)c1)C(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C15H11F4N3S/c1-22(23-13-6-10(7-20)8-21-9-13)14(15(17,18)19)11-2-4-12(16)5-3-11/h2-6,8-9,14H,1H3
InChIKeyFAXIEWRNXYCLKQ-UHFFFAOYSA-N
XLogP4.33
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 177189290
5-[ethyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile
CID 177189572
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
5-[[(1R)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]-methylamino]pyridine-3-carbonitrile
CID 177189506
4-[methyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylbenzene-1,2-diol
CID 168898554
5-cyano-N-methyl-N-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfinamide
CID 177189328
5-[[methyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfonimidoyl]pyridine-3-carbonitrile
CID 177189362
1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]ethanamine
CID 177189570
4-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylthiophene-2-carbonitrile
CID 168898432
(5-cyano-3-pyridinyl) thiohypochlorite;ethane
CID 177189379
5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]pyridine-3-sulfonamide
CID 168898967

Frequently Asked Questions

What is the IUPAC name of 5-[methyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpyridine-3-carbonitrile?
The IUPAC name of 5-[methyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpyridine-3-carbonitrile (CID 168899060) is 5-[methyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[methyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 5-[methyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpyridine-3-carbonitrile is CN(Sc1cncc(C#N)c1)C(c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 5-[methyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpyridine-3-carbonitrile?
The InChIKey is FAXIEWRNXYCLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N3S/c1-22(23-13-6-10(7-20)8-21-9-13)14(15(17,18)19)11-2-4-12(16)5-3-11/h2-6,8-9,14H,1H3.
What are the key properties of 5-[methyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpyridine-3-carbonitrile?
5-[methyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpyridine-3-carbonitrile has a molecular weight of 341.33 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 168899060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).