1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one

C22H21Cl2FN2O — CID 11238866

IUPAC1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one
SMILESO=C1C(C2(c3ccc(F)cc3)CCNCC2)=CCN1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H21Cl2FN2O/c23-17-11-15(12-18(24)13-17)14-27-10-5-20(21(27)28)22(6-8-26-9-7-22)16-1-3-19(25)4-2-16/h1-5,11-13,26H,6-10,14H2
InChIKeyBQFBUXVLEXYAEX-UHFFFAOYSA-N
MW419.33 g/mol
LogP4.72
Rot. Bonds4

About 1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one

1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one (PubChem CID 11238866) has the molecular formula C22H21Cl2FN2O and a molecular weight of 419.33 g/mol. Its IUPAC name is 1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one
PubChem CID11238866
Molecular FormulaC22H21Cl2FN2O
Molecular Weight419.33 g/mol
Exact Mass418.10
IUPAC Name1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one
SMILESO=C1C(C2(c3ccc(F)cc3)CCNCC2)=CCN1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H21Cl2FN2O/c23-17-11-15(12-18(24)13-17)14-27-10-5-20(21(27)28)22(6-8-26-9-7-22)16-1-3-19(25)4-2-16/h1-5,11-13,26H,6-10,14H2
InChIKeyBQFBUXVLEXYAEX-UHFFFAOYSA-N
XLogP4.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one?
The IUPAC name of 1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one (CID 11238866) is 1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one.
What is the SMILES notation for 1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one?
The canonical SMILES for 1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one is O=C1C(C2(c3ccc(F)cc3)CCNCC2)=CCN1Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one?
The InChIKey is BQFBUXVLEXYAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN2O/c23-17-11-15(12-18(24)13-17)14-27-10-5-20(21(27)28)22(6-8-26-9-7-22)16-1-3-19(25)4-2-16/h1-5,11-13,26H,6-10,14H2.
What are the key properties of 1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one?
1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one has a molecular weight of 419.33 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one is sourced from PubChem (CID 11238866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).