5-chloro-3-[3-[2-oxo-3-(trifluoromethyl)imidazolidin-1-yl]piperidin-1-yl]-1,2,4-triazine-6-carbonitrile

C13H13ClF3N7O — CID 166452699

IUPAC5-chloro-3-[3-[2-oxo-3-(trifluoromethyl)imidazolidin-1-yl]piperidin-1-yl]-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nnc(N2CCCC(N3CCN(C(F)(F)F)C3=O)C2)nc1Cl
InChIInChI=1S/C13H13ClF3N7O/c14-10-9(6-18)20-21-11(19-10)22-3-1-2-8(7-22)23-4-5-24(12(23)25)13(15,16)17/h8H,1-5,7H2
InChIKeyVGEUBNGHIHECDX-UHFFFAOYSA-N
MW375.74 g/mol
LogP1.62
Rot. Bonds2

About 5-chloro-3-[3-[2-oxo-3-(trifluoromethyl)imidazolidin-1-yl]piperidin-1-yl]-1,2,4-triazine-6-carbonitrile

5-chloro-3-[3-[2-oxo-3-(trifluoromethyl)imidazolidin-1-yl]piperidin-1-yl]-1,2,4-triazine-6-carbonitrile (PubChem CID 166452699) has the molecular formula C13H13ClF3N7O and a molecular weight of 375.74 g/mol. Its IUPAC name is 5-chloro-3-[3-[2-oxo-3-(trifluoromethyl)imidazolidin-1-yl]piperidin-1-yl]-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name5-chloro-3-[3-[2-oxo-3-(trifluoromethyl)imidazolidin-1-yl]piperidin-1-yl]-1,2,4-triazine-6-carbonitrile
PubChem CID166452699
Molecular FormulaC13H13ClF3N7O
Molecular Weight375.74 g/mol
Exact Mass375.08
IUPAC Name5-chloro-3-[3-[2-oxo-3-(trifluoromethyl)imidazolidin-1-yl]piperidin-1-yl]-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nnc(N2CCCC(N3CCN(C(F)(F)F)C3=O)C2)nc1Cl
InChIInChI=1S/C13H13ClF3N7O/c14-10-9(6-18)20-21-11(19-10)22-3-1-2-8(7-22)23-4-5-24(12(23)25)13(15,16)17/h8H,1-5,7H2
InChIKeyVGEUBNGHIHECDX-UHFFFAOYSA-N
XLogP1.62
TPSA89.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.74
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[3-[2-oxo-3-(trifluoromethyl)imidazolidin-1-yl]piperidin-1-yl]-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 5-chloro-3-[3-[2-oxo-3-(trifluoromethyl)imidazolidin-1-yl]piperidin-1-yl]-1,2,4-triazine-6-carbonitrile (CID 166452699) is 5-chloro-3-[3-[2-oxo-3-(trifluoromethyl)imidazolidin-1-yl]piperidin-1-yl]-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 5-chloro-3-[3-[2-oxo-3-(trifluoromethyl)imidazolidin-1-yl]piperidin-1-yl]-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 5-chloro-3-[3-[2-oxo-3-(trifluoromethyl)imidazolidin-1-yl]piperidin-1-yl]-1,2,4-triazine-6-carbonitrile is N#Cc1nnc(N2CCCC(N3CCN(C(F)(F)F)C3=O)C2)nc1Cl.
What is the InChIKey of 5-chloro-3-[3-[2-oxo-3-(trifluoromethyl)imidazolidin-1-yl]piperidin-1-yl]-1,2,4-triazine-6-carbonitrile?
The InChIKey is VGEUBNGHIHECDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N7O/c14-10-9(6-18)20-21-11(19-10)22-3-1-2-8(7-22)23-4-5-24(12(23)25)13(15,16)17/h8H,1-5,7H2.
What are the key properties of 5-chloro-3-[3-[2-oxo-3-(trifluoromethyl)imidazolidin-1-yl]piperidin-1-yl]-1,2,4-triazine-6-carbonitrile?
5-chloro-3-[3-[2-oxo-3-(trifluoromethyl)imidazolidin-1-yl]piperidin-1-yl]-1,2,4-triazine-6-carbonitrile has a molecular weight of 375.74 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[3-[2-oxo-3-(trifluoromethyl)imidazolidin-1-yl]piperidin-1-yl]-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 166452699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).