2-[2-(4-chlorophenyl)-2-oxoethoxy]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

C19H10ClF3N2O2S — CID 2728488

IUPAC2-[2-(4-chlorophenyl)-2-oxoethoxy]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H10ClF3N2O2S/c20-12-5-3-11(4-6-12)16(26)10-27-18-13(9-24)14(19(21,22)23)8-15(25-18)17-2-1-7-28-17/h1-8H,10H2
InChIKeyJQSGXPFSFGWUSW-UHFFFAOYSA-N
MW422.82 g/mol
LogP5.62
Rot. Bonds5

About 2-[2-(4-chlorophenyl)-2-oxoethoxy]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[2-(4-chlorophenyl)-2-oxoethoxy]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 2728488) has the molecular formula C19H10ClF3N2O2S and a molecular weight of 422.82 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethoxy]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethoxy]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID2728488
Molecular FormulaC19H10ClF3N2O2S
Molecular Weight422.82 g/mol
Exact Mass422.01
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethoxy]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H10ClF3N2O2S/c20-12-5-3-11(4-6-12)16(26)10-27-18-13(9-24)14(19(21,22)23)8-15(25-18)17-2-1-7-28-17/h1-8H,10H2
InChIKeyJQSGXPFSFGWUSW-UHFFFAOYSA-N
XLogP5.62
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.82
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethoxy]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethoxy]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 2728488) is 2-[2-(4-chlorophenyl)-2-oxoethoxy]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethoxy]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethoxy]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1OCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethoxy]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is JQSGXPFSFGWUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF3N2O2S/c20-12-5-3-11(4-6-12)16(26)10-27-18-13(9-24)14(19(21,22)23)8-15(25-18)17-2-1-7-28-17/h1-8H,10H2.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethoxy]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[2-(4-chlorophenyl)-2-oxoethoxy]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 422.82 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethoxy]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 2728488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).