methyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate

C16H10F4N2O2S — CID 4778337

IUPACmethyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C16H10F4N2O2S/c1-24-14(23)8-25-15-11(7-21)12(16(18,19)20)6-13(22-15)9-2-4-10(17)5-3-9/h2-6H,8H2,1H3
InChIKeyOWHCWNUOVDDPLW-UHFFFAOYSA-N
MW370.33 g/mol
LogP4.04
Rot. Bonds4

About methyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate

methyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 4778337) has the molecular formula C16H10F4N2O2S and a molecular weight of 370.33 g/mol. Its IUPAC name is methyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
PubChem CID4778337
Molecular FormulaC16H10F4N2O2S
Molecular Weight370.33 g/mol
Exact Mass370.04
IUPAC Namemethyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C16H10F4N2O2S/c1-24-14(23)8-25-15-11(7-21)12(16(18,19)20)6-13(22-15)9-2-4-10(17)5-3-9/h2-6H,8H2,1H3
InChIKeyOWHCWNUOVDDPLW-UHFFFAOYSA-N
XLogP4.04
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4184429
6-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4096555
N-(4-chlorophenyl)-2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 3864121
6-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 18838143
2-[[3-cyano-6-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 5001763
2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 2975333
2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 87047859
N-(3-acetylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 1230595
6-(4-fluorophenyl)-2-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 11097920
2-[[3-cyano-6-(4-prop-2-enoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4173039
6-(3,4-dimethoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 16957383
N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-methylbenzamide
CID 139582948

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (CID 4778337) is methyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is COC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of methyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is OWHCWNUOVDDPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N2O2S/c1-24-14(23)8-25-15-11(7-21)12(16(18,19)20)6-13(22-15)9-2-4-10(17)5-3-9/h2-6H,8H2,1H3.
What are the key properties of methyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
methyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 370.33 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 4778337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).