1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]imidazole-4,5-dicarbonitrile

C13H12F3N5O — CID 86794664

IUPAC1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CC(=O)N2CCCC(C(F)(F)F)C2)c1C#N
InChIInChI=1S/C13H12F3N5O/c14-13(15,16)9-2-1-3-20(6-9)12(22)7-21-8-19-10(4-17)11(21)5-18/h8-9H,1-3,6-7H2
InChIKeyIOCUZSGGBZNLNV-UHFFFAOYSA-N
MW311.27 g/mol
LogP1.43
Rot. Bonds2

About 1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]imidazole-4,5-dicarbonitrile

1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]imidazole-4,5-dicarbonitrile (PubChem CID 86794664) has the molecular formula C13H12F3N5O and a molecular weight of 311.27 g/mol. Its IUPAC name is 1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]imidazole-4,5-dicarbonitrile
PubChem CID86794664
Molecular FormulaC13H12F3N5O
Molecular Weight311.27 g/mol
Exact Mass311.10
IUPAC Name1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CC(=O)N2CCCC(C(F)(F)F)C2)c1C#N
InChIInChI=1S/C13H12F3N5O/c14-13(15,16)9-2-1-3-20(6-9)12(22)7-21-8-19-10(4-17)11(21)5-18/h8-9H,1-3,6-7H2
InChIKeyIOCUZSGGBZNLNV-UHFFFAOYSA-N
XLogP1.43
TPSA85.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,5-dicyanoimidazol-1-yl)-N-methyl-N-(2-methylcyclohexyl)acetamide
CID 136531796
2-(4,5-dicyanoimidazol-1-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 86794681
2-(4,5-dicyanoimidazol-1-yl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 86794691
1-[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl]imidazole-4,5-dicarbonitrile
CID 97882613
1-[2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl]imidazole-4,5-dicarbonitrile
CID 97882614
2-(4,5-dicyanoimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 112595457
1-[2-Oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]imidazole-4,5-dicarbonitrile
CID 132380427
2-Amino-1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]imidazole-4,5-dicarbonitrile
CID 16337578
2-amino-1-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile
CID 25334084
2-amino-1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile
CID 40720278
2-amino-1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]imidazole-4,5-dicarbonitrile
CID 40720279
2-(4,5-Dimethylimidazol-1-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 72015103

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]imidazole-4,5-dicarbonitrile (CID 86794664) is 1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]imidazole-4,5-dicarbonitrile is N#Cc1ncn(CC(=O)N2CCCC(C(F)(F)F)C2)c1C#N.
What is the InChIKey of 1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]imidazole-4,5-dicarbonitrile?
The InChIKey is IOCUZSGGBZNLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O/c14-13(15,16)9-2-1-3-20(6-9)12(22)7-21-8-19-10(4-17)11(21)5-18/h8-9H,1-3,6-7H2.
What are the key properties of 1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]imidazole-4,5-dicarbonitrile?
1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]imidazole-4,5-dicarbonitrile has a molecular weight of 311.27 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 86794664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).