6-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

C21H14F4N2S — CID 4096555

IUPAC6-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C21H14F4N2S/c1-13-2-4-14(5-3-13)12-28-20-17(11-26)18(21(23,24)25)10-19(27-20)15-6-8-16(22)9-7-15/h2-10H,12H2,1H3
InChIKeyIETMMCRIWWAKPW-UHFFFAOYSA-N
MW402.42 g/mol
LogP6.38
Rot. Bonds4

About 6-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

6-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 4096555) has the molecular formula C21H14F4N2S and a molecular weight of 402.42 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID4096555
Molecular FormulaC21H14F4N2S
Molecular Weight402.42 g/mol
Exact Mass402.08
IUPAC Name6-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C21H14F4N2S/c1-13-2-4-14(5-3-13)12-28-20-17(11-26)18(21(23,24)25)10-19(27-20)15-6-8-16(22)9-7-15/h2-10H,12H2,1H3
InChIKeyIETMMCRIWWAKPW-UHFFFAOYSA-N
XLogP6.38
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4287537
6-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4582441
methyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 4778337
6-(4-fluorophenyl)-2-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 11097920
2-benzylsulfanyl-6-(4-butoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 3446927
2-[(3-bromophenyl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4623496
2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 724579
2-[(4-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile
CID 3329563
6-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4271562
2-(cyanomethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 3135060
6-(4-bromophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4737312
2-[[3-cyano-6-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 5001763

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 4096555) is 6-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1ccc(CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is IETMMCRIWWAKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N2S/c1-13-2-4-14(5-3-13)12-28-20-17(11-26)18(21(23,24)25)10-19(27-20)15-6-8-16(22)9-7-15/h2-10H,12H2,1H3.
What are the key properties of 6-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 402.42 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 4096555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).