6-[4-(difluoromethylsulfanyl)phenyl]-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C22H13F5N2OS2 — CID 18838176

IUPAC6-[4-(difluoromethylsulfanyl)phenyl]-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(SC(F)F)cc2)nc1SCC(=O)c1ccccc1
InChIInChI=1S/C22H13F5N2OS2/c23-21(24)32-15-8-6-13(7-9-15)18-10-17(22(25,26)27)16(11-28)20(29-18)31-12-19(30)14-4-2-1-3-5-14/h1-10,21H,12H2
InChIKeyDOETTZUBSKKHQH-UHFFFAOYSA-N
MW480.48 g/mol
LogP6.93
Rot. Bonds7

About 6-[4-(difluoromethylsulfanyl)phenyl]-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

6-[4-(difluoromethylsulfanyl)phenyl]-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 18838176) has the molecular formula C22H13F5N2OS2 and a molecular weight of 480.48 g/mol. Its IUPAC name is 6-[4-(difluoromethylsulfanyl)phenyl]-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(difluoromethylsulfanyl)phenyl]-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID18838176
Molecular FormulaC22H13F5N2OS2
Molecular Weight480.48 g/mol
Exact Mass480.04
IUPAC Name6-[4-(difluoromethylsulfanyl)phenyl]-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(SC(F)F)cc2)nc1SCC(=O)c1ccccc1
InChIInChI=1S/C22H13F5N2OS2/c23-21(24)32-15-8-6-13(7-9-15)18-10-17(22(25,26)27)16(11-28)20(29-18)31-12-19(30)14-4-2-1-3-5-14/h1-10,21H,12H2
InChIKeyDOETTZUBSKKHQH-UHFFFAOYSA-N
XLogP6.93
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 18838143
6-[4-(difluoromethylsulfanyl)phenyl]-2-octylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 18838194
6-[4-(difluoromethylsulfanyl)phenyl]-2-nonylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 18838195
2-(cyanomethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 3135060
methyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 4778337
2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 125117471
N-(4-chlorophenyl)-2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 3864121
2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-pyridin-2-ylacetamide
CID 2712223
N-(3-acetylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 1230595
2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4184429
2-(naphthalen-1-ylmethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 19257192
3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclohexylpropanamide
CID 2975462

Frequently Asked Questions

What is the IUPAC name of 6-[4-(difluoromethylsulfanyl)phenyl]-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(difluoromethylsulfanyl)phenyl]-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 18838176) is 6-[4-(difluoromethylsulfanyl)phenyl]-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(difluoromethylsulfanyl)phenyl]-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(difluoromethylsulfanyl)phenyl]-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccc(SC(F)F)cc2)nc1SCC(=O)c1ccccc1.
What is the InChIKey of 6-[4-(difluoromethylsulfanyl)phenyl]-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is DOETTZUBSKKHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F5N2OS2/c23-21(24)32-15-8-6-13(7-9-15)18-10-17(22(25,26)27)16(11-28)20(29-18)31-12-19(30)14-4-2-1-3-5-14/h1-10,21H,12H2.
What are the key properties of 6-[4-(difluoromethylsulfanyl)phenyl]-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-[4-(difluoromethylsulfanyl)phenyl]-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 480.48 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(difluoromethylsulfanyl)phenyl]-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 18838176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).