1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one;hydrochloride

C20H22Cl3NO2 — CID 23362147

IUPAC1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one;hydrochloride
SMILESCl.O=C(CCN1CCC(O)CC1c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H21Cl2NO2.ClH/c21-16-5-1-14(2-6-16)19-13-18(24)9-11-23(19)12-10-20(25)15-3-7-17(22)8-4-15;/h1-8,18-19,24H,9-13H2;1H
InChIKeyJQQUKAMDQRWSOA-UHFFFAOYSA-N
MW414.76 g/mol
LogP5.19
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one;hydrochloride

1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one;hydrochloride (PubChem CID 23362147) has the molecular formula C20H22Cl3NO2 and a molecular weight of 414.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one;hydrochloride
PubChem CID23362147
Molecular FormulaC20H22Cl3NO2
Molecular Weight414.76 g/mol
Exact Mass413.07
IUPAC Name1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one;hydrochloride
SMILESCl.O=C(CCN1CCC(O)CC1c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H21Cl2NO2.ClH/c21-16-5-1-14(2-6-16)19-13-18(24)9-11-23(19)12-10-20(25)15-3-7-17(22)8-4-15;/h1-8,18-19,24H,9-13H2;1H
InChIKeyJQQUKAMDQRWSOA-UHFFFAOYSA-N
XLogP5.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.76
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one;hydrochloride (CID 23362147) is 1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one;hydrochloride is Cl.O=C(CCN1CCC(O)CC1c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is JQQUKAMDQRWSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO2.ClH/c21-16-5-1-14(2-6-16)19-13-18(24)9-11-23(19)12-10-20(25)15-3-7-17(22)8-4-15;/h1-8,18-19,24H,9-13H2;1H.
What are the key properties of 1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one;hydrochloride?
1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 414.76 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 23362147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).