6-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C23H15F5N2O3S — CID 18838143

IUPAC6-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(C(=O)CSc2nc(-c3ccc(OC(F)F)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C23H15F5N2O3S/c1-32-15-6-4-14(5-7-15)20(31)12-34-21-17(11-29)18(23(26,27)28)10-19(30-21)13-2-8-16(9-3-13)33-22(24)25/h2-10,22H,12H2,1H3
InChIKeyIREMXBJLFSKQFR-UHFFFAOYSA-N
MW494.44 g/mol
LogP6.22
Rot. Bonds8

About 6-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

6-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 18838143) has the molecular formula C23H15F5N2O3S and a molecular weight of 494.44 g/mol. Its IUPAC name is 6-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID18838143
Molecular FormulaC23H15F5N2O3S
Molecular Weight494.44 g/mol
Exact Mass494.07
IUPAC Name6-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(C(=O)CSc2nc(-c3ccc(OC(F)F)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C23H15F5N2O3S/c1-32-15-6-4-14(5-7-15)20(31)12-34-21-17(11-29)18(23(26,27)28)10-19(30-21)13-2-8-16(9-3-13)33-22(24)25/h2-10,22H,12H2,1H3
InChIKeyIREMXBJLFSKQFR-UHFFFAOYSA-N
XLogP6.22
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.44
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(difluoromethylsulfanyl)phenyl]-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 18838176
6-[4-(difluoromethoxy)phenyl]-2-hexylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 18838130
N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-methylbenzamide
CID 139582948
N-(3-acetylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 1230595
methyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 4778337
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
2-[2-(dimethylamino)ethylsulfanyl]-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 73253963
2-[[3-cyano-6-(4-prop-2-enoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4173039
2-amino-4-(4-methoxyphenyl)-6-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-3,5-dicarbonitrile;ethane
CID 142055219
ethyl 4-cyano-5-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 5209207

Frequently Asked Questions

What is the IUPAC name of 6-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 18838143) is 6-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccc(C(=O)CSc2nc(-c3ccc(OC(F)F)cc3)cc(C(F)(F)F)c2C#N)cc1.
What is the InChIKey of 6-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is IREMXBJLFSKQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F5N2O3S/c1-32-15-6-4-14(5-7-15)20(31)12-34-21-17(11-29)18(23(26,27)28)10-19(30-21)13-2-8-16(9-3-13)33-22(24)25/h2-10,22H,12H2,1H3.
What are the key properties of 6-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 494.44 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 18838143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).