1-[3-(2-chloro-4-fluorophenyl)phenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one

C25H23ClFNO2 — CID 67105012

IUPAC1-[3-(2-chloro-4-fluorophenyl)phenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one
SMILESO=C1CC(CCO)(c2ccccc2)CCN1c1cccc(-c2ccc(F)cc2Cl)c1
InChIInChI=1S/C25H23ClFNO2/c26-23-16-20(27)9-10-22(23)18-5-4-8-21(15-18)28-13-11-25(12-14-29,17-24(28)30)19-6-2-1-3-7-19/h1-10,15-16,29H,11-14,17H2
InChIKeyVVPJEFIKJZXABU-UHFFFAOYSA-N
MW423.92 g/mol
LogP5.59
Rot. Bonds5

About 1-[3-(2-chloro-4-fluorophenyl)phenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one

1-[3-(2-chloro-4-fluorophenyl)phenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one (PubChem CID 67105012) has the molecular formula C25H23ClFNO2 and a molecular weight of 423.92 g/mol. Its IUPAC name is 1-[3-(2-chloro-4-fluorophenyl)phenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one.

Molecular Properties

Compound Name1-[3-(2-chloro-4-fluorophenyl)phenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one
PubChem CID67105012
Molecular FormulaC25H23ClFNO2
Molecular Weight423.92 g/mol
Exact Mass423.14
IUPAC Name1-[3-(2-chloro-4-fluorophenyl)phenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one
SMILESO=C1CC(CCO)(c2ccccc2)CCN1c1cccc(-c2ccc(F)cc2Cl)c1
InChIInChI=1S/C25H23ClFNO2/c26-23-16-20(27)9-10-22(23)18-5-4-8-21(15-18)28-13-11-25(12-14-29,17-24(28)30)19-6-2-1-3-7-19/h1-10,15-16,29H,11-14,17H2
InChIKeyVVPJEFIKJZXABU-UHFFFAOYSA-N
XLogP5.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.92
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-4-fluorophenyl)phenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one?
The IUPAC name of 1-[3-(2-chloro-4-fluorophenyl)phenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one (CID 67105012) is 1-[3-(2-chloro-4-fluorophenyl)phenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one.
What is the SMILES notation for 1-[3-(2-chloro-4-fluorophenyl)phenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one?
The canonical SMILES for 1-[3-(2-chloro-4-fluorophenyl)phenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one is O=C1CC(CCO)(c2ccccc2)CCN1c1cccc(-c2ccc(F)cc2Cl)c1.
What is the InChIKey of 1-[3-(2-chloro-4-fluorophenyl)phenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one?
The InChIKey is VVPJEFIKJZXABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFNO2/c26-23-16-20(27)9-10-22(23)18-5-4-8-21(15-18)28-13-11-25(12-14-29,17-24(28)30)19-6-2-1-3-7-19/h1-10,15-16,29H,11-14,17H2.
What are the key properties of 1-[3-(2-chloro-4-fluorophenyl)phenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one?
1-[3-(2-chloro-4-fluorophenyl)phenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one has a molecular weight of 423.92 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-4-fluorophenyl)phenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one is sourced from PubChem (CID 67105012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).