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

C23H23Cl2FN2O — CID 11169554

IUPAC1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one
SMILESCN1CCC(C2=CCN(Cc3cc(Cl)cc(Cl)c3)C2=O)(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H23Cl2FN2O/c1-27-10-7-23(8-11-27,17-2-4-20(26)5-3-17)21-6-9-28(22(21)29)15-16-12-18(24)14-19(25)13-16/h2-6,12-14H,7-11,15H2,1H3
InChIKeySXMNIZCBNMHERS-UHFFFAOYSA-N
MW433.35 g/mol
LogP5.06
Rot. Bonds4

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

1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one (PubChem CID 11169554) has the molecular formula C23H23Cl2FN2O and a molecular weight of 433.35 g/mol. Its IUPAC name is 1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one
PubChem CID11169554
Molecular FormulaC23H23Cl2FN2O
Molecular Weight433.35 g/mol
Exact Mass432.12
IUPAC Name1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one
SMILESCN1CCC(C2=CCN(Cc3cc(Cl)cc(Cl)c3)C2=O)(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H23Cl2FN2O/c1-27-10-7-23(8-11-27,17-2-4-20(26)5-3-17)21-6-9-28(22(21)29)15-16-12-18(24)14-19(25)13-16/h2-6,12-14H,7-11,15H2,1H3
InChIKeySXMNIZCBNMHERS-UHFFFAOYSA-N
XLogP5.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.35
LogP ≤ 55.06
H-Bond Donors ≤ 50
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)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one?
The IUPAC name of 1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one (CID 11169554) is 1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one.
What is the SMILES notation for 1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one?
The canonical SMILES for 1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one is CN1CCC(C2=CCN(Cc3cc(Cl)cc(Cl)c3)C2=O)(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one?
The InChIKey is SXMNIZCBNMHERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN2O/c1-27-10-7-23(8-11-27,17-2-4-20(26)5-3-17)21-6-9-28(22(21)29)15-16-12-18(24)14-19(25)13-16/h2-6,12-14H,7-11,15H2,1H3.
What are the key properties of 1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one?
1-[(3,5-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one has a molecular weight of 433.35 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 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)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one is sourced from PubChem (CID 11169554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).