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

C24H27Cl2FN2O — CID 11213901

IUPAC1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one
SMILESCC(c1cc(Cl)cc(Cl)c1)N1CCC(C2(c3ccc(F)cc3)CCN(C)CC2)C1=O
InChIInChI=1S/C24H27Cl2FN2O/c1-16(17-13-19(25)15-20(26)14-17)29-10-7-22(23(29)30)24(8-11-28(2)12-9-24)18-3-5-21(27)6-4-18/h3-6,13-16,22H,7-12H2,1-2H3
InChIKeySLMJPOULZBHZIB-UHFFFAOYSA-N
MW449.40 g/mol
LogP5.71
Rot. Bonds4

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

1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one (PubChem CID 11213901) has the molecular formula C24H27Cl2FN2O and a molecular weight of 449.40 g/mol. Its IUPAC name is 1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one
PubChem CID11213901
Molecular FormulaC24H27Cl2FN2O
Molecular Weight449.40 g/mol
Exact Mass448.15
IUPAC Name1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one
SMILESCC(c1cc(Cl)cc(Cl)c1)N1CCC(C2(c3ccc(F)cc3)CCN(C)CC2)C1=O
InChIInChI=1S/C24H27Cl2FN2O/c1-16(17-13-19(25)15-20(26)14-17)29-10-7-22(23(29)30)24(8-11-28(2)12-9-24)18-3-5-21(27)6-4-18/h3-6,13-16,22H,7-12H2,1-2H3
InChIKeySLMJPOULZBHZIB-UHFFFAOYSA-N
XLogP5.71
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.40
LogP ≤ 55.71
H-Bond Donors ≤ 50
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)-1-methylpiperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one (CID 11213901) is 1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one is CC(c1cc(Cl)cc(Cl)c1)N1CCC(C2(c3ccc(F)cc3)CCN(C)CC2)C1=O.
What is the InChIKey of 1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one?
The InChIKey is SLMJPOULZBHZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2FN2O/c1-16(17-13-19(25)15-20(26)14-17)29-10-7-22(23(29)30)24(8-11-28(2)12-9-24)18-3-5-21(27)6-4-18/h3-6,13-16,22H,7-12H2,1-2H3.
What are the key properties of 1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one?
1-[1-(3,5-dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one has a molecular weight of 449.40 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 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)-1-methylpiperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 11213901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).