4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(3,4-dichlorophenyl)butan-1-one

C21H22Cl3NO2 — CID 169436638

IUPAC4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(3,4-dichlorophenyl)butan-1-one
SMILESO=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl3NO2/c22-17-6-4-16(5-7-17)21(27)9-12-25(13-10-21)11-1-2-20(26)15-3-8-18(23)19(24)14-15/h3-8,14,27H,1-2,9-13H2
InChIKeyISBJVEQKDUVGFP-UHFFFAOYSA-N
MW426.77 g/mol
LogP5.59
Rot. Bonds6

About 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(3,4-dichlorophenyl)butan-1-one

4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(3,4-dichlorophenyl)butan-1-one (PubChem CID 169436638) has the molecular formula C21H22Cl3NO2 and a molecular weight of 426.77 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(3,4-dichlorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(3,4-dichlorophenyl)butan-1-one
PubChem CID169436638
Molecular FormulaC21H22Cl3NO2
Molecular Weight426.77 g/mol
Exact Mass425.07
IUPAC Name4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(3,4-dichlorophenyl)butan-1-one
SMILESO=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl3NO2/c22-17-6-4-16(5-7-17)21(27)9-12-25(13-10-21)11-1-2-20(26)15-3-8-18(23)19(24)14-15/h3-8,14,27H,1-2,9-13H2
InChIKeyISBJVEQKDUVGFP-UHFFFAOYSA-N
XLogP5.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.77
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-4-[4-(3,4-dichlorobenzoyl)-4-hydroxypiperidin-1-yl]butan-1-one
CID 21438409
1,1'-biphenyl;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 86750049
CID 10941657
CID 10941657
4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155511820
4-[4-(2,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155545179
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 2448
2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butanoyl]-5-fluorobenzenediazonium chloride
CID 10252564
N-[2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butanoyl]-5-fluorophenyl]acetamide
CID 21390741
3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(5,6,7-trimethoxynaphthalen-2-yl)propan-1-one
CID 110182502
1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 13277351
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 87246802
4-[4-(4-chlorophenyl)-4-trimethylsilyloxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 626648

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(3,4-dichlorophenyl)butan-1-one?
The IUPAC name of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(3,4-dichlorophenyl)butan-1-one (CID 169436638) is 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(3,4-dichlorophenyl)butan-1-one.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(3,4-dichlorophenyl)butan-1-one?
The canonical SMILES for 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(3,4-dichlorophenyl)butan-1-one is O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(3,4-dichlorophenyl)butan-1-one?
The InChIKey is ISBJVEQKDUVGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl3NO2/c22-17-6-4-16(5-7-17)21(27)9-12-25(13-10-21)11-1-2-20(26)15-3-8-18(23)19(24)14-15/h3-8,14,27H,1-2,9-13H2.
What are the key properties of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(3,4-dichlorophenyl)butan-1-one?
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(3,4-dichlorophenyl)butan-1-one has a molecular weight of 426.77 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(3,4-dichlorophenyl)butan-1-one is sourced from PubChem (CID 169436638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).