3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile

C15H22F3N5 — CID 56787426

IUPAC3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile
SMILESCC(C)C(C#N)N1CCN(Cc2nccn2CC(F)(F)F)CC1
InChIInChI=1S/C15H22F3N5/c1-12(2)13(9-19)22-7-5-21(6-8-22)10-14-20-3-4-23(14)11-15(16,17)18/h3-4,12-13H,5-8,10-11H2,1-2H3
InChIKeyGCOQLQIWRWNXLE-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.11
Rot. Bonds5

About 3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile

3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile (PubChem CID 56787426) has the molecular formula C15H22F3N5 and a molecular weight of 329.37 g/mol. Its IUPAC name is 3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile
PubChem CID56787426
Molecular FormulaC15H22F3N5
Molecular Weight329.37 g/mol
Exact Mass329.18
IUPAC Name3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile
SMILESCC(C)C(C#N)N1CCN(Cc2nccn2CC(F)(F)F)CC1
InChIInChI=1S/C15H22F3N5/c1-12(2)13(9-19)22-7-5-21(6-8-22)10-14-20-3-4-23(14)11-15(16,17)18/h3-4,12-13H,5-8,10-11H2,1-2H3
InChIKeyGCOQLQIWRWNXLE-UHFFFAOYSA-N
XLogP2.11
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile with MolForge

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Related Compounds

2-isopropyl-1H-imidazole-1-propiononitrile
CID 21149508
1-[(1-Ethylimidazol-2-yl)methyl]-2-methyl-4-propylpiperazine
CID 53568829
1-[(1-Ethylimidazol-2-yl)methyl]-2-methyl-4-propan-2-ylpiperazine
CID 53568848
2-Methyl-1-[(1-methylimidazol-2-yl)methyl]-4-(2-methylprop-2-enyl)piperazine
CID 53572913
N,N-dimethyl-1-[1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperidin-4-yl]methanamine
CID 56788085
4-[2-(2-Methylimidazol-1-yl)ethyl]-1-propan-2-ylpiperidine
CID 95827895
1-[(1-Methylimidazol-2-yl)methyl]-4-propylpiperazine
CID 53521134
1-[3-(4-Propan-2-ylpiperazin-1-yl)propyl]imidazole-2-carbonitrile
CID 99796692
(2S)-3,3,3-trifluoro-N,2-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine
CID 99949207
4-Methyl-1-[2-(1-methylimidazol-2-yl)ethyl]piperidine-4-carbonitrile
CID 107160803
(3S)-4,4-difluoro-1-(2-imidazol-1-ylethyl)-3-methylpiperidine
CID 125143241
1-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-4-(trifluoromethyl)piperidine
CID 132424865

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile?
The IUPAC name of 3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile (CID 56787426) is 3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for 3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile is CC(C)C(C#N)N1CCN(Cc2nccn2CC(F)(F)F)CC1.
What is the InChIKey of 3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile?
The InChIKey is GCOQLQIWRWNXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5/c1-12(2)13(9-19)22-7-5-21(6-8-22)10-14-20-3-4-23(14)11-15(16,17)18/h3-4,12-13H,5-8,10-11H2,1-2H3.
What are the key properties of 3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile?
3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile has a molecular weight of 329.37 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 56787426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).