1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one;hydrochloride

C23H28ClF2N3O — CID 118727903

IUPAC1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one;hydrochloride
SMILESCl.O=C1CCCN1CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H27F2N3O.ClH/c24-20-7-3-18(4-8-20)23(19-5-9-21(25)10-6-19)28-16-13-26(14-17-28)12-15-27-11-1-2-22(27)29;/h3-10,23H,1-2,11-17H2;1H
InChIKeyMIRUGLMYUCDIER-UHFFFAOYSA-N
MW435.95 g/mol
LogP3.72
Rot. Bonds6

About 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one;hydrochloride

1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one;hydrochloride (PubChem CID 118727903) has the molecular formula C23H28ClF2N3O and a molecular weight of 435.95 g/mol. Its IUPAC name is 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one;hydrochloride
PubChem CID118727903
Molecular FormulaC23H28ClF2N3O
Molecular Weight435.95 g/mol
Exact Mass435.19
IUPAC Name1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one;hydrochloride
SMILESCl.O=C1CCCN1CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H27F2N3O.ClH/c24-20-7-3-18(4-8-20)23(19-5-9-21(25)10-6-19)28-16-13-26(14-17-28)12-15-27-11-1-2-22(27)29;/h3-10,23H,1-2,11-17H2;1H
InChIKeyMIRUGLMYUCDIER-UHFFFAOYSA-N
XLogP3.72
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one;hydrochloride?
The IUPAC name of 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one;hydrochloride (CID 118727903) is 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one;hydrochloride is Cl.O=C1CCCN1CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one;hydrochloride?
The InChIKey is MIRUGLMYUCDIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O.ClH/c24-20-7-3-18(4-8-20)23(19-5-9-21(25)10-6-19)28-16-13-26(14-17-28)12-15-27-11-1-2-22(27)29;/h3-10,23H,1-2,11-17H2;1H.
What are the key properties of 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one;hydrochloride?
1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one;hydrochloride has a molecular weight of 435.95 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 118727903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).