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

C25H22ClF2NO2 — CID 90057010

IUPAC1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one
SMILESO=C1CC(CCO)(c2ccccc2)CCN1c1ccc(F)c(-c2ccc(F)cc2Cl)c1
InChIInChI=1S/C25H22ClF2NO2/c26-22-14-18(27)6-8-20(22)21-15-19(7-9-23(21)28)29-12-10-25(11-13-30,16-24(29)31)17-4-2-1-3-5-17/h1-9,14-15,30H,10-13,16H2
InChIKeyIPHKEYJEJLLWHO-UHFFFAOYSA-N
MW441.91 g/mol
LogP5.73
Rot. Bonds5

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

1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one (PubChem CID 90057010) has the molecular formula C25H22ClF2NO2 and a molecular weight of 441.91 g/mol. Its IUPAC name is 1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one.

Molecular Properties

Compound Name1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one
PubChem CID90057010
Molecular FormulaC25H22ClF2NO2
Molecular Weight441.91 g/mol
Exact Mass441.13
IUPAC Name1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one
SMILESO=C1CC(CCO)(c2ccccc2)CCN1c1ccc(F)c(-c2ccc(F)cc2Cl)c1
InChIInChI=1S/C25H22ClF2NO2/c26-22-14-18(27)6-8-20(22)21-15-19(7-9-23(21)28)29-12-10-25(11-13-30,16-24(29)31)17-4-2-1-3-5-17/h1-9,14-15,30H,10-13,16H2
InChIKeyIPHKEYJEJLLWHO-UHFFFAOYSA-N
XLogP5.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.91
LogP ≤ 55.73
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)-4-fluorophenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one?
The IUPAC name of 1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one (CID 90057010) is 1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one.
What is the SMILES notation for 1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one?
The canonical SMILES for 1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one is O=C1CC(CCO)(c2ccccc2)CCN1c1ccc(F)c(-c2ccc(F)cc2Cl)c1.
What is the InChIKey of 1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one?
The InChIKey is IPHKEYJEJLLWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2NO2/c26-22-14-18(27)6-8-20(22)21-15-19(7-9-23(21)28)29-12-10-25(11-13-30,16-24(29)31)17-4-2-1-3-5-17/h1-9,14-15,30H,10-13,16H2.
What are the key properties of 1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one?
1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one has a molecular weight of 441.91 g/mol, XLogP of 5.73, 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)-4-fluorophenyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one is sourced from PubChem (CID 90057010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).