3-[[2,6-dichloro-4-(4-fluorophenyl)phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one

C22H23Cl2FN2O — CID 24852236

IUPAC3-[[2,6-dichloro-4-(4-fluorophenyl)phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one
SMILESO=C1C(Cc2c(Cl)cc(-c3ccc(F)cc3)cc2Cl)CCN1C1CCNCC1
InChIInChI=1S/C22H23Cl2FN2O/c23-20-12-16(14-1-3-17(25)4-2-14)13-21(24)19(20)11-15-7-10-27(22(15)28)18-5-8-26-9-6-18/h1-4,12-13,15,18,26H,5-11H2
InChIKeyINRQLTIPUQDPNJ-UHFFFAOYSA-N
MW421.34 g/mol
LogP4.94
Rot. Bonds4

About 3-[[2,6-dichloro-4-(4-fluorophenyl)phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one

3-[[2,6-dichloro-4-(4-fluorophenyl)phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one (PubChem CID 24852236) has the molecular formula C22H23Cl2FN2O and a molecular weight of 421.34 g/mol. Its IUPAC name is 3-[[2,6-dichloro-4-(4-fluorophenyl)phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[[2,6-dichloro-4-(4-fluorophenyl)phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one
PubChem CID24852236
Molecular FormulaC22H23Cl2FN2O
Molecular Weight421.34 g/mol
Exact Mass420.12
IUPAC Name3-[[2,6-dichloro-4-(4-fluorophenyl)phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one
SMILESO=C1C(Cc2c(Cl)cc(-c3ccc(F)cc3)cc2Cl)CCN1C1CCNCC1
InChIInChI=1S/C22H23Cl2FN2O/c23-20-12-16(14-1-3-17(25)4-2-14)13-21(24)19(20)11-15-7-10-27(22(15)28)18-5-8-26-9-6-18/h1-4,12-13,15,18,26H,5-11H2
InChIKeyINRQLTIPUQDPNJ-UHFFFAOYSA-N
XLogP4.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-dichloro-4-(4-fluorophenyl)phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one?
The IUPAC name of 3-[[2,6-dichloro-4-(4-fluorophenyl)phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one (CID 24852236) is 3-[[2,6-dichloro-4-(4-fluorophenyl)phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one.
What is the SMILES notation for 3-[[2,6-dichloro-4-(4-fluorophenyl)phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one?
The canonical SMILES for 3-[[2,6-dichloro-4-(4-fluorophenyl)phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one is O=C1C(Cc2c(Cl)cc(-c3ccc(F)cc3)cc2Cl)CCN1C1CCNCC1.
What is the InChIKey of 3-[[2,6-dichloro-4-(4-fluorophenyl)phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one?
The InChIKey is INRQLTIPUQDPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2FN2O/c23-20-12-16(14-1-3-17(25)4-2-14)13-21(24)19(20)11-15-7-10-27(22(15)28)18-5-8-26-9-6-18/h1-4,12-13,15,18,26H,5-11H2.
What are the key properties of 3-[[2,6-dichloro-4-(4-fluorophenyl)phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one?
3-[[2,6-dichloro-4-(4-fluorophenyl)phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one has a molecular weight of 421.34 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-dichloro-4-(4-fluorophenyl)phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one is sourced from PubChem (CID 24852236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).