1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride

C18H26ClF2N3O — CID 118727913

IUPAC1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride
SMILESCl.O=C1CCCN1CCCCN1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H25F2N3O.ClH/c19-15-5-6-17(16(20)14-15)22-12-10-21(11-13-22)7-1-2-8-23-9-3-4-18(23)24;/h5-6,14H,1-4,7-13H2;1H
InChIKeyBYFPUJBOVOWOEM-UHFFFAOYSA-N
MW373.88 g/mol
LogP2.91
Rot. Bonds6

About 1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride

1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride (PubChem CID 118727913) has the molecular formula C18H26ClF2N3O and a molecular weight of 373.88 g/mol. Its IUPAC name is 1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride
PubChem CID118727913
Molecular FormulaC18H26ClF2N3O
Molecular Weight373.88 g/mol
Exact Mass373.17
IUPAC Name1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride
SMILESCl.O=C1CCCN1CCCCN1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H25F2N3O.ClH/c19-15-5-6-17(16(20)14-15)22-12-10-21(11-13-22)7-1-2-8-23-9-3-4-18(23)24;/h5-6,14H,1-4,7-13H2;1H
InChIKeyBYFPUJBOVOWOEM-UHFFFAOYSA-N
XLogP2.91
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride?
The IUPAC name of 1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride (CID 118727913) is 1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride is Cl.O=C1CCCN1CCCCN1CCN(c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride?
The InChIKey is BYFPUJBOVOWOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3O.ClH/c19-15-5-6-17(16(20)14-15)22-12-10-21(11-13-22)7-1-2-8-23-9-3-4-18(23)24;/h5-6,14H,1-4,7-13H2;1H.
What are the key properties of 1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride?
1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride has a molecular weight of 373.88 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 118727913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).