3,5-dioxo-4-(2-piperidin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile

C18H18F3N5O2 — CID 46881400

IUPAC3,5-dioxo-4-(2-piperidin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(CCN2CCCCC2)c1=O
InChIInChI=1S/C18H18F3N5O2/c19-18(20,21)13-5-4-6-14(11-13)26-17(28)25(16(27)15(12-22)23-26)10-9-24-7-2-1-3-8-24/h4-6,11H,1-3,7-10H2
InChIKeyJESBAUWXVWUNFQ-UHFFFAOYSA-N
MW393.37 g/mol
LogP1.77
Rot. Bonds4

About 3,5-dioxo-4-(2-piperidin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile

3,5-dioxo-4-(2-piperidin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile (PubChem CID 46881400) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is 3,5-dioxo-4-(2-piperidin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name3,5-dioxo-4-(2-piperidin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
PubChem CID46881400
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Name3,5-dioxo-4-(2-piperidin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(CCN2CCCCC2)c1=O
InChIInChI=1S/C18H18F3N5O2/c19-18(20,21)13-5-4-6-14(11-13)26-17(28)25(16(27)15(12-22)23-26)10-9-24-7-2-1-3-8-24/h4-6,11H,1-3,7-10H2
InChIKeyJESBAUWXVWUNFQ-UHFFFAOYSA-N
XLogP1.77
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-dioxo-4-(2-piperidin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 3,5-dioxo-4-(2-piperidin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile (CID 46881400) is 3,5-dioxo-4-(2-piperidin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 3,5-dioxo-4-(2-piperidin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 3,5-dioxo-4-(2-piperidin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(CCN2CCCCC2)c1=O.
What is the InChIKey of 3,5-dioxo-4-(2-piperidin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
The InChIKey is JESBAUWXVWUNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c19-18(20,21)13-5-4-6-14(11-13)26-17(28)25(16(27)15(12-22)23-26)10-9-24-7-2-1-3-8-24/h4-6,11H,1-3,7-10H2.
What are the key properties of 3,5-dioxo-4-(2-piperidin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile?
3,5-dioxo-4-(2-piperidin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile has a molecular weight of 393.37 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxo-4-(2-piperidin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 46881400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).