6-(3,4-dichlorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

C19H16Cl2F3N3OS — CID 1301867

IUPAC6-(3,4-dichlorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)c(Cl)c2)nc1SCCN1CCOCC1
InChIInChI=1S/C19H16Cl2F3N3OS/c20-15-2-1-12(9-16(15)21)17-10-14(19(22,23)24)13(11-25)18(26-17)29-8-5-27-3-6-28-7-4-27/h1-2,9-10H,3-8H2
InChIKeySWAFLVAVWKJLND-UHFFFAOYSA-N
MW462.32 g/mol
LogP5.37
Rot. Bonds5

About 6-(3,4-dichlorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

6-(3,4-dichlorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 1301867) has the molecular formula C19H16Cl2F3N3OS and a molecular weight of 462.32 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID1301867
Molecular FormulaC19H16Cl2F3N3OS
Molecular Weight462.32 g/mol
Exact Mass461.03
IUPAC Name6-(3,4-dichlorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)c(Cl)c2)nc1SCCN1CCOCC1
InChIInChI=1S/C19H16Cl2F3N3OS/c20-15-2-1-12(9-16(15)21)17-10-14(19(22,23)24)13(11-25)18(26-17)29-8-5-27-3-6-28-7-4-27/h1-2,9-10H,3-8H2
InChIKeySWAFLVAVWKJLND-UHFFFAOYSA-N
XLogP5.37
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.32
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(3,4-dichlorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

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Related Compounds

2-(2-Morpholin-4-yl-2-oxo-ethylsulfanyl)-6-phenyl-4-trifluoromethyl-nicotinonitrile
CID 1128971
2-(2-Morpholin-4-yl-ethylsulfanyl)-6-phenyl-4-trifluoromethyl-nicotinonitrile
CID 1086366
2-{[2-(4-Morpholinyl)ethyl]sulfanyl}-6-phenylnicotinonitrile
CID 902361
4-(2-Chlorophenyl)-6-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyridine-3-carbonitrile
CID 1147287
Ethyl {[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate
CID 4658659
2-{[3-(4-Morpholinyl)-3-oxopropyl]thio}-6-phenyl-4-(trifluoromethyl)nicotinonitrile
CID 2225007
2-{[2-(1-Azepanyl)-2-oxoethyl]thio}-6-(4-chlorophenyl)-4-(trifluoromethyl)nicotinonitrile
CID 2966605
2-[(3,4-Dichlorobenzyl)sulfanyl]-4-(4-fluorophenyl)-6-phenylpyridine-3-carbonitrile
CID 3812369
2-[(3,4-Dichlorobenzyl)sulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 17589268
6-(4-Chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 2712110
6-(4-Chlorophenyl)-2-{[2-oxo-2-(1-piperidinyl)ethyl]thio}-4-(trifluoromethyl)nicotinonitrile
CID 2969661
2-(2-Morpholin-4-ylprop-2-enylsulfanyl)-6-phenyl-4-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 89409047

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(3,4-dichlorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 1301867) is 6-(3,4-dichlorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(3,4-dichlorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)c(Cl)c2)nc1SCCN1CCOCC1.
What is the InChIKey of 6-(3,4-dichlorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is SWAFLVAVWKJLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3N3OS/c20-15-2-1-12(9-16(15)21)17-10-14(19(22,23)24)13(11-25)18(26-17)29-8-5-27-3-6-28-7-4-27/h1-2,9-10H,3-8H2.
What are the key properties of 6-(3,4-dichlorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(3,4-dichlorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 462.32 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 1301867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).