2-[2-(dimethylamino)ethylsulfanyl]-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

C18H18F3N3OS — CID 73253963

IUPAC2-[2-(dimethylamino)ethylsulfanyl]-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCN(C)C)n2)cc1
InChIInChI=1S/C18H18F3N3OS/c1-24(2)8-9-26-17-14(11-22)15(18(19,20)21)10-16(23-17)12-4-6-13(25-3)7-5-12/h4-7,10H,8-9H2,1-3H3
InChIKeyCBXVEERJLYMHLC-UHFFFAOYSA-N
MW381.42 g/mol
LogP4.30
Rot. Bonds6

About 2-[2-(dimethylamino)ethylsulfanyl]-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[2-(dimethylamino)ethylsulfanyl]-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 73253963) has the molecular formula C18H18F3N3OS and a molecular weight of 381.42 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylsulfanyl]-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylsulfanyl]-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID73253963
Molecular FormulaC18H18F3N3OS
Molecular Weight381.42 g/mol
Exact Mass381.11
IUPAC Name2-[2-(dimethylamino)ethylsulfanyl]-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCN(C)C)n2)cc1
InChIInChI=1S/C18H18F3N3OS/c1-24(2)8-9-26-17-14(11-22)15(18(19,20)21)10-16(23-17)12-4-6-13(25-3)7-5-12/h4-7,10H,8-9H2,1-3H3
InChIKeyCBXVEERJLYMHLC-UHFFFAOYSA-N
XLogP4.30
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-methylbenzamide
CID 139582948
2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4184429
6-[4-(difluoromethoxy)phenyl]-2-hexylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 18838130
6-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 18838143
2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 87047859
2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 2975333
methyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 4778337
N-(3-acetylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 1230595
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-prop-2-enoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4173039
2-benzylsulfanyl-6-(4-butoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 3446927

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylsulfanyl]-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(dimethylamino)ethylsulfanyl]-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 73253963) is 2-[2-(dimethylamino)ethylsulfanyl]-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(dimethylamino)ethylsulfanyl]-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(dimethylamino)ethylsulfanyl]-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCN(C)C)n2)cc1.
What is the InChIKey of 2-[2-(dimethylamino)ethylsulfanyl]-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is CBXVEERJLYMHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3OS/c1-24(2)8-9-26-17-14(11-22)15(18(19,20)21)10-16(23-17)12-4-6-13(25-3)7-5-12/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 2-[2-(dimethylamino)ethylsulfanyl]-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[2-(dimethylamino)ethylsulfanyl]-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 381.42 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylsulfanyl]-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 73253963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).