2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

C18H16F3N3OS2 — CID 574414

IUPAC2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)N1CCCCC1
InChIInChI=1S/C18H16F3N3OS2/c19-18(20,21)13-9-14(15-5-4-8-26-15)23-17(12(13)10-22)27-11-16(25)24-6-2-1-3-7-24/h4-5,8-9H,1-3,6-7,11H2
InChIKeyUBQADNFPISMMSJ-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.81
Rot. Bonds4

About 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 574414) has the molecular formula C18H16F3N3OS2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID574414
Molecular FormulaC18H16F3N3OS2
Molecular Weight411.47 g/mol
Exact Mass411.07
IUPAC Name2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)N1CCCCC1
InChIInChI=1S/C18H16F3N3OS2/c19-18(20,21)13-9-14(15-5-4-8-26-15)23-17(12(13)10-22)27-11-16(25)24-6-2-1-3-7-24/h4-5,8-9H,1-3,6-7,11H2
InChIKeyUBQADNFPISMMSJ-UHFFFAOYSA-N
XLogP4.81
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 574414) is 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)N1CCCCC1.
What is the InChIKey of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is UBQADNFPISMMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3OS2/c19-18(20,21)13-9-14(15-5-4-8-26-15)23-17(12(13)10-22)27-11-16(25)24-6-2-1-3-7-24/h4-5,8-9H,1-3,6-7,11H2.
What are the key properties of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 411.47 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 574414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).