1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)piperidin-4-yl]pyrrolidin-2-one

C23H25Cl2FN2O — CID 11180390

IUPAC1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)piperidin-4-yl]pyrrolidin-2-one
SMILESCC(c1cc(Cl)cc(Cl)c1)N1CCC(C2(c3ccc(F)cc3)CCNCC2)C1=O
InChIInChI=1S/C23H25Cl2FN2O/c1-15(16-12-18(24)14-19(25)13-16)28-11-6-21(22(28)29)23(7-9-27-10-8-23)17-2-4-20(26)5-3-17/h2-5,12-15,21,27H,6-11H2,1H3
InChIKeyJSXOJWAGYVAOPC-UHFFFAOYSA-N
MW435.37 g/mol
LogP5.36
Rot. Bonds4

About 1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)piperidin-4-yl]pyrrolidin-2-one

1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)piperidin-4-yl]pyrrolidin-2-one (PubChem CID 11180390) has the molecular formula C23H25Cl2FN2O and a molecular weight of 435.37 g/mol. Its IUPAC name is 1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)piperidin-4-yl]pyrrolidin-2-one
PubChem CID11180390
Molecular FormulaC23H25Cl2FN2O
Molecular Weight435.37 g/mol
Exact Mass434.13
IUPAC Name1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)piperidin-4-yl]pyrrolidin-2-one
SMILESCC(c1cc(Cl)cc(Cl)c1)N1CCC(C2(c3ccc(F)cc3)CCNCC2)C1=O
InChIInChI=1S/C23H25Cl2FN2O/c1-15(16-12-18(24)14-19(25)13-16)28-11-6-21(22(28)29)23(7-9-27-10-8-23)17-2-4-20(26)5-3-17/h2-5,12-15,21,27H,6-11H2,1H3
InChIKeyJSXOJWAGYVAOPC-UHFFFAOYSA-N
XLogP5.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.37
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)piperidin-4-yl]pyrrolidin-2-one (CID 11180390) is 1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)piperidin-4-yl]pyrrolidin-2-one is CC(c1cc(Cl)cc(Cl)c1)N1CCC(C2(c3ccc(F)cc3)CCNCC2)C1=O.
What is the InChIKey of 1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is JSXOJWAGYVAOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2FN2O/c1-15(16-12-18(24)14-19(25)13-16)28-11-6-21(22(28)29)23(7-9-27-10-8-23)17-2-4-20(26)5-3-17/h2-5,12-15,21,27H,6-11H2,1H3.
What are the key properties of 1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)piperidin-4-yl]pyrrolidin-2-one?
1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 435.37 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 11180390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).