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

C15H22F3N5 — CID 95621782

IUPAC(2S)-3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile
SMILESCC(C)[C@@H](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/t13-/m1/s1
InChIKeyGCOQLQIWRWNXLE-CYBMUJFWSA-N
MW329.37 g/mol
LogP2.11
Rot. Bonds5

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

(2S)-3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile (PubChem CID 95621782) has the molecular formula C15H22F3N5 and a molecular weight of 329.37 g/mol. Its IUPAC name is (2S)-3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name(2S)-3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile
PubChem CID95621782
Molecular FormulaC15H22F3N5
Molecular Weight329.37 g/mol
Exact Mass329.18
IUPAC Name(2S)-3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile
SMILESCC(C)[C@@H](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/t13-/m1/s1
InChIKeyGCOQLQIWRWNXLE-CYBMUJFWSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile?
The IUPAC name of (2S)-3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile (CID 95621782) is (2S)-3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for (2S)-3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for (2S)-3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile is CC(C)[C@@H](C#N)N1CCN(Cc2nccn2CC(F)(F)F)CC1.
What is the InChIKey of (2S)-3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile?
The InChIKey is GCOQLQIWRWNXLE-CYBMUJFWSA-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/t13-/m1/s1.
What are the key properties of (2S)-3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile?
(2S)-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 (2S)-3-methyl-2-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 95621782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).