5-[ethyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile

C17H16F3N3S — CID 177189552

IUPAC5-[ethyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile
SMILESCCN(Sc1cncc(C#N)c1)C(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3N3S/c1-3-23(24-16-8-13(9-21)10-22-11-16)12(2)14-4-6-15(7-5-14)17(18,19)20/h4-8,10-12H,3H2,1-2H3
InChIKeyHECDMYZFJCCKBT-UHFFFAOYSA-N
MW351.40 g/mol
LogP5.06
Rot. Bonds5

About 5-[ethyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile

5-[ethyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile (PubChem CID 177189552) has the molecular formula C17H16F3N3S and a molecular weight of 351.40 g/mol. Its IUPAC name is 5-[ethyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[ethyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile
PubChem CID177189552
Molecular FormulaC17H16F3N3S
Molecular Weight351.40 g/mol
Exact Mass351.10
IUPAC Name5-[ethyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile
SMILESCCN(Sc1cncc(C#N)c1)C(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3N3S/c1-3-23(24-16-8-13(9-21)10-22-11-16)12(2)14-4-6-15(7-5-14)17(18,19)20/h4-8,10-12H,3H2,1-2H3
InChIKeyHECDMYZFJCCKBT-UHFFFAOYSA-N
XLogP5.06
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.40
LogP ≤ 55.06
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

5-[ethyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile
CID 177189572
5-[methyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpyridine-3-carbonitrile
CID 168899060
5-cyano-N-methyl-N-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfinamide
CID 177189328
5-sulfanylpyridine-3-carbonitrile;(1R)-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 177189407
5-[ethyl-[(3-methoxyphenyl)methyl]amino]sulfanylpyridine-3-carbonitrile
CID 168898980
5-[[methyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfonimidoyl]pyridine-3-carbonitrile
CID 177189362
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-fluorophenyl)ethyl]amino]sulfonimidoyl]pyridine-3-carbonitrile
CID 177189346
N-methyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]butan-2-amine
CID 143698340
2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile
CID 86782131
3-[[1-[4-(trifluoromethyl)phenyl]ethylamino]methyl]benzonitrile
CID 42955451
2-(5-cyano-3-pyridinyl)-N-ethyl-N-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide
CID 146576851

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile?
The IUPAC name of 5-[ethyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile (CID 177189552) is 5-[ethyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[ethyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 5-[ethyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile is CCN(Sc1cncc(C#N)c1)C(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[ethyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile?
The InChIKey is HECDMYZFJCCKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3S/c1-3-23(24-16-8-13(9-21)10-22-11-16)12(2)14-4-6-15(7-5-14)17(18,19)20/h4-8,10-12H,3H2,1-2H3.
What are the key properties of 5-[ethyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile?
5-[ethyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile has a molecular weight of 351.40 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 177189552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).