6-methyl-4-(trifluoromethyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile

C18H10F6N4OS — CID 46517024

IUPAC6-methyl-4-(trifluoromethyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)n1
InChIInChI=1S/C18H10F6N4OS/c1-9-6-13(18(22,23)24)12(7-25)16(26-9)30-8-14-27-15(28-29-14)10-2-4-11(5-3-10)17(19,20)21/h2-6H,8H2,1H3
InChIKeySJRRNFMEACRLGA-UHFFFAOYSA-N
MW444.36 g/mol
LogP5.64
Rot. Bonds4

About 6-methyl-4-(trifluoromethyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile

6-methyl-4-(trifluoromethyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 46517024) has the molecular formula C18H10F6N4OS and a molecular weight of 444.36 g/mol. Its IUPAC name is 6-methyl-4-(trifluoromethyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-4-(trifluoromethyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile
PubChem CID46517024
Molecular FormulaC18H10F6N4OS
Molecular Weight444.36 g/mol
Exact Mass444.05
IUPAC Name6-methyl-4-(trifluoromethyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)n1
InChIInChI=1S/C18H10F6N4OS/c1-9-6-13(18(22,23)24)12(7-25)16(26-9)30-8-14-27-15(28-29-14)10-2-4-11(5-3-10)17(19,20)21/h2-6H,8H2,1H3
InChIKeySJRRNFMEACRLGA-UHFFFAOYSA-N
XLogP5.64
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.36
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 55510263
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 9487605
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 16559028
6-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4547360
5-[(4-fluorophenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 55530125
4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
CID 33229561
2-tert-butyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 55866775
2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 24649710
2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile
CID 95921161
5-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32617160
2-(2-bromoprop-2-enylsulfanyl)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 52727902
N-methyl-1-(2-methyl-1,3-thiazol-5-yl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 55816296

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(trifluoromethyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-4-(trifluoromethyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile (CID 46517024) is 6-methyl-4-(trifluoromethyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-4-(trifluoromethyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-4-(trifluoromethyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile is Cc1cc(C(F)(F)F)c(C#N)c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)n1.
What is the InChIKey of 6-methyl-4-(trifluoromethyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is SJRRNFMEACRLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6N4OS/c1-9-6-13(18(22,23)24)12(7-25)16(26-9)30-8-14-27-15(28-29-14)10-2-4-11(5-3-10)17(19,20)21/h2-6H,8H2,1H3.
What are the key properties of 6-methyl-4-(trifluoromethyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile?
6-methyl-4-(trifluoromethyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 444.36 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(trifluoromethyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 46517024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).