[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N,N-dimethylcarbamate;hydrochloride

C23H29ClFN3O3 — CID 45265422

IUPAC[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N,N-dimethylcarbamate;hydrochloride
SMILESCN(C)C(=O)OC(CCN1CCN(c2ccccc2)CC1)C(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C23H28FN3O3.ClH/c1-25(2)23(29)30-21(22(28)18-8-10-19(24)11-9-18)12-13-26-14-16-27(17-15-26)20-6-4-3-5-7-20;/h3-11,21H,12-17H2,1-2H3;1H
InChIKeyLHXQQCQNDLCMSB-UHFFFAOYSA-N
MW449.95 g/mol
LogP3.71
Rot. Bonds7

About [1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N,N-dimethylcarbamate;hydrochloride

[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N,N-dimethylcarbamate;hydrochloride (PubChem CID 45265422) has the molecular formula C23H29ClFN3O3 and a molecular weight of 449.95 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N,N-dimethylcarbamate;hydrochloride.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N,N-dimethylcarbamate;hydrochloride
PubChem CID45265422
Molecular FormulaC23H29ClFN3O3
Molecular Weight449.95 g/mol
Exact Mass449.19
IUPAC Name[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N,N-dimethylcarbamate;hydrochloride
SMILESCN(C)C(=O)OC(CCN1CCN(c2ccccc2)CC1)C(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C23H28FN3O3.ClH/c1-25(2)23(29)30-21(22(28)18-8-10-19(24)11-9-18)12-13-26-14-16-27(17-15-26)20-6-4-3-5-7-20;/h3-11,21H,12-17H2,1-2H3;1H
InChIKeyLHXQQCQNDLCMSB-UHFFFAOYSA-N
XLogP3.71
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.95
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N,N-dimethylcarbamate;hydrochloride?
The IUPAC name of [1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N,N-dimethylcarbamate;hydrochloride (CID 45265422) is [1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N,N-dimethylcarbamate;hydrochloride.
What is the SMILES notation for [1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N,N-dimethylcarbamate;hydrochloride?
The canonical SMILES for [1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N,N-dimethylcarbamate;hydrochloride is CN(C)C(=O)OC(CCN1CCN(c2ccccc2)CC1)C(=O)c1ccc(F)cc1.Cl.
What is the InChIKey of [1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N,N-dimethylcarbamate;hydrochloride?
The InChIKey is LHXQQCQNDLCMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3.ClH/c1-25(2)23(29)30-21(22(28)18-8-10-19(24)11-9-18)12-13-26-14-16-27(17-15-26)20-6-4-3-5-7-20;/h3-11,21H,12-17H2,1-2H3;1H.
What are the key properties of [1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N,N-dimethylcarbamate;hydrochloride?
[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N,N-dimethylcarbamate;hydrochloride has a molecular weight of 449.95 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N,N-dimethylcarbamate;hydrochloride is sourced from PubChem (CID 45265422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).