4-acetyl-2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]benzonitrile

C18H19F2N5O — CID 133456890

IUPAC4-acetyl-2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCN(Cc3nccn3C(F)F)CC2)c1
InChIInChI=1S/C18H19F2N5O/c1-13(26)14-2-3-15(11-21)16(10-14)24-8-6-23(7-9-24)12-17-22-4-5-25(17)18(19)20/h2-5,10,18H,6-9,12H2,1H3
InChIKeyHZZOTWMINIYEMD-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.67
Rot. Bonds5

About 4-acetyl-2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]benzonitrile

4-acetyl-2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 133456890) has the molecular formula C18H19F2N5O and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-acetyl-2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]benzonitrile
PubChem CID133456890
Molecular FormulaC18H19F2N5O
Molecular Weight359.38 g/mol
Exact Mass359.16
IUPAC Name4-acetyl-2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCN(Cc3nccn3C(F)F)CC2)c1
InChIInChI=1S/C18H19F2N5O/c1-13(26)14-2-3-15(11-21)16(10-14)24-8-6-23(7-9-24)12-17-22-4-5-25(17)18(19)20/h2-5,10,18H,6-9,12H2,1H3
InChIKeyHZZOTWMINIYEMD-UHFFFAOYSA-N
XLogP2.67
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-acetyl-2-[4-(2-hydroxybutyl)piperazin-1-yl]benzonitrile
CID 133458273
2-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]acetamide
CID 133466533
N-[4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine-1-carbonyl]phenyl]acetamide
CID 78832007
4-acetyl-2-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
CID 133466286
3-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 133284368
2-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]-N-methylacetamide
CID 133442097
1-(5-chloro-2-methylphenyl)-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine
CID 78828337
[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 78832010
1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]butan-1-one
CID 166191537
4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 23852101
1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704064

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]benzonitrile (CID 133456890) is 4-acetyl-2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]benzonitrile is CC(=O)c1ccc(C#N)c(N2CCN(Cc3nccn3C(F)F)CC2)c1.
What is the InChIKey of 4-acetyl-2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]benzonitrile?
The InChIKey is HZZOTWMINIYEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O/c1-13(26)14-2-3-15(11-21)16(10-14)24-8-6-23(7-9-24)12-17-22-4-5-25(17)18(19)20/h2-5,10,18H,6-9,12H2,1H3.
What are the key properties of 4-acetyl-2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]benzonitrile?
4-acetyl-2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 359.38 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133456890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).