4-[[(2R,5S)-2-ethyl-5-methylpiperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile;hydrochloride

C21H25ClFN3 — CID 170433814

IUPAC4-[[(2R,5S)-2-ethyl-5-methylpiperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile;hydrochloride
SMILESCC[C@@H]1CN[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(C#N)cc1.Cl
InChIInChI=1S/C21H24FN3.ClH/c1-3-20-13-24-15(2)14-25(20)21(18-8-10-19(22)11-9-18)17-6-4-16(12-23)5-7-17;/h4-11,15,20-21,24H,3,13-14H2,1-2H3;1H/t15-,20+,21?;/m0./s1
InChIKeyABOQUDRKXDQAMN-BCAKVDSMSA-N
MW373.90 g/mol
LogP4.28
Rot. Bonds4

About 4-[[(2R,5S)-2-ethyl-5-methylpiperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile;hydrochloride

4-[[(2R,5S)-2-ethyl-5-methylpiperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile;hydrochloride (PubChem CID 170433814) has the molecular formula C21H25ClFN3 and a molecular weight of 373.90 g/mol. Its IUPAC name is 4-[[(2R,5S)-2-ethyl-5-methylpiperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[(2R,5S)-2-ethyl-5-methylpiperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile;hydrochloride
PubChem CID170433814
Molecular FormulaC21H25ClFN3
Molecular Weight373.90 g/mol
Exact Mass373.17
IUPAC Name4-[[(2R,5S)-2-ethyl-5-methylpiperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile;hydrochloride
SMILESCC[C@@H]1CN[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(C#N)cc1.Cl
InChIInChI=1S/C21H24FN3.ClH/c1-3-20-13-24-15(2)14-25(20)21(18-8-10-19(22)11-9-18)17-6-4-16(12-23)5-7-17;/h4-11,15,20-21,24H,3,13-14H2,1-2H3;1H/t15-,20+,21?;/m0./s1
InChIKeyABOQUDRKXDQAMN-BCAKVDSMSA-N
XLogP4.28
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.90
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[(2R,5S)-2-ethyl-5-methylpiperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,5S)-2-ethyl-5-methylpiperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[(2R,5S)-2-ethyl-5-methylpiperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile;hydrochloride (CID 170433814) is 4-[[(2R,5S)-2-ethyl-5-methylpiperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[(2R,5S)-2-ethyl-5-methylpiperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[(2R,5S)-2-ethyl-5-methylpiperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile;hydrochloride is CC[C@@H]1CN[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(C#N)cc1.Cl.
What is the InChIKey of 4-[[(2R,5S)-2-ethyl-5-methylpiperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile;hydrochloride?
The InChIKey is ABOQUDRKXDQAMN-BCAKVDSMSA-N. The full InChI is InChI=1S/C21H24FN3.ClH/c1-3-20-13-24-15(2)14-25(20)21(18-8-10-19(22)11-9-18)17-6-4-16(12-23)5-7-17;/h4-11,15,20-21,24H,3,13-14H2,1-2H3;1H/t15-,20+,21?;/m0./s1.
What are the key properties of 4-[[(2R,5S)-2-ethyl-5-methylpiperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile;hydrochloride?
4-[[(2R,5S)-2-ethyl-5-methylpiperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile;hydrochloride has a molecular weight of 373.90 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,5S)-2-ethyl-5-methylpiperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 170433814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).