4-[[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]methyl]benzonitrile

C20H22F3N5O2 — CID 55515540

IUPAC4-[[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]methyl]benzonitrile
SMILESCn1ccnc1C(O)(CC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)C(F)(F)F
InChIInChI=1S/C20H22F3N5O2/c1-26-7-6-25-18(26)19(30,20(21,22)23)12-17(29)28-10-8-27(9-11-28)14-16-4-2-15(13-24)3-5-16/h2-7,30H,8-12,14H2,1H3
InChIKeyKMCABGVPLYWWEP-UHFFFAOYSA-N
MW421.42 g/mol
LogP1.78
Rot. Bonds5

About 4-[[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 55515540) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 4-[[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID55515540
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name4-[[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]methyl]benzonitrile
SMILESCn1ccnc1C(O)(CC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)C(F)(F)F
InChIInChI=1S/C20H22F3N5O2/c1-26-7-6-25-18(26)19(30,20(21,22)23)12-17(29)28-10-8-27(9-11-28)14-16-4-2-15(13-24)3-5-16/h2-7,30H,8-12,14H2,1H3
InChIKeyKMCABGVPLYWWEP-UHFFFAOYSA-N
XLogP1.78
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 51260467
N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]acetamide
CID 55516298
2-(furan-2-yl)-5-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 55634384
4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile
CID 46488101
4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118938
4-[[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55511747
4-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile
CID 18111020
4-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]amino]benzonitrile
CID 78841844
4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile
CID 31946879
4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 9109359
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one
CID 55535125
4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31342765

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]methyl]benzonitrile (CID 55515540) is 4-[[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]methyl]benzonitrile is Cn1ccnc1C(O)(CC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)C(F)(F)F.
What is the InChIKey of 4-[[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is KMCABGVPLYWWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-26-7-6-25-18(26)19(30,20(21,22)23)12-17(29)28-10-8-27(9-11-28)14-16-4-2-15(13-24)3-5-16/h2-7,30H,8-12,14H2,1H3.
What are the key properties of 4-[[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 421.42 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 55515540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).