2-oxo-4-(4-phenylpiperidin-1-yl)-1-(4,4,4-trifluorobutyl)pyridine-3-carbonitrile

C21H22F3N3O — CID 118714746

IUPAC2-oxo-4-(4-phenylpiperidin-1-yl)-1-(4,4,4-trifluorobutyl)pyridine-3-carbonitrile
SMILESN#Cc1c(N2CCC(c3ccccc3)CC2)ccn(CCCC(F)(F)F)c1=O
InChIInChI=1S/C21H22F3N3O/c22-21(23,24)10-4-11-27-14-9-19(18(15-25)20(27)28)26-12-7-17(8-13-26)16-5-2-1-3-6-16/h1-3,5-6,9,14,17H,4,7-8,10-13H2
InChIKeyKTXWFEAGWFDBTJ-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.45
Rot. Bonds5

About 2-oxo-4-(4-phenylpiperidin-1-yl)-1-(4,4,4-trifluorobutyl)pyridine-3-carbonitrile

2-oxo-4-(4-phenylpiperidin-1-yl)-1-(4,4,4-trifluorobutyl)pyridine-3-carbonitrile (PubChem CID 118714746) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-oxo-4-(4-phenylpiperidin-1-yl)-1-(4,4,4-trifluorobutyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-oxo-4-(4-phenylpiperidin-1-yl)-1-(4,4,4-trifluorobutyl)pyridine-3-carbonitrile
PubChem CID118714746
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name2-oxo-4-(4-phenylpiperidin-1-yl)-1-(4,4,4-trifluorobutyl)pyridine-3-carbonitrile
SMILESN#Cc1c(N2CCC(c3ccccc3)CC2)ccn(CCCC(F)(F)F)c1=O
InChIInChI=1S/C21H22F3N3O/c22-21(23,24)10-4-11-27-14-9-19(18(15-25)20(27)28)26-12-7-17(8-13-26)16-5-2-1-3-6-16/h1-3,5-6,9,14,17H,4,7-8,10-13H2
InChIKeyKTXWFEAGWFDBTJ-UHFFFAOYSA-N
XLogP4.45
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-(4-phenylpiperidin-1-yl)-1-(4,4,4-trifluorobutyl)pyridine-3-carbonitrile?
The IUPAC name of 2-oxo-4-(4-phenylpiperidin-1-yl)-1-(4,4,4-trifluorobutyl)pyridine-3-carbonitrile (CID 118714746) is 2-oxo-4-(4-phenylpiperidin-1-yl)-1-(4,4,4-trifluorobutyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-oxo-4-(4-phenylpiperidin-1-yl)-1-(4,4,4-trifluorobutyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-oxo-4-(4-phenylpiperidin-1-yl)-1-(4,4,4-trifluorobutyl)pyridine-3-carbonitrile is N#Cc1c(N2CCC(c3ccccc3)CC2)ccn(CCCC(F)(F)F)c1=O.
What is the InChIKey of 2-oxo-4-(4-phenylpiperidin-1-yl)-1-(4,4,4-trifluorobutyl)pyridine-3-carbonitrile?
The InChIKey is KTXWFEAGWFDBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O/c22-21(23,24)10-4-11-27-14-9-19(18(15-25)20(27)28)26-12-7-17(8-13-26)16-5-2-1-3-6-16/h1-3,5-6,9,14,17H,4,7-8,10-13H2.
What are the key properties of 2-oxo-4-(4-phenylpiperidin-1-yl)-1-(4,4,4-trifluorobutyl)pyridine-3-carbonitrile?
2-oxo-4-(4-phenylpiperidin-1-yl)-1-(4,4,4-trifluorobutyl)pyridine-3-carbonitrile has a molecular weight of 389.42 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-(4-phenylpiperidin-1-yl)-1-(4,4,4-trifluorobutyl)pyridine-3-carbonitrile is sourced from PubChem (CID 118714746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).