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

C22H22Cl3NO3 — CID 21438409

IUPAC1-(4-chlorophenyl)-4-[4-(3,4-dichlorobenzoyl)-4-hydroxypiperidin-1-yl]butan-1-one
SMILESO=C(CCCN1CCC(O)(C(=O)c2ccc(Cl)c(Cl)c2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H22Cl3NO3/c23-17-6-3-15(4-7-17)20(27)2-1-11-26-12-9-22(29,10-13-26)21(28)16-5-8-18(24)19(25)14-16/h3-8,14,29H,1-2,9-13H2
InChIKeyNTFDMZHQGDMSKS-UHFFFAOYSA-N
MW454.78 g/mol
LogP5.32
Rot. Bonds7

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

1-(4-chlorophenyl)-4-[4-(3,4-dichlorobenzoyl)-4-hydroxypiperidin-1-yl]butan-1-one (PubChem CID 21438409) has the molecular formula C22H22Cl3NO3 and a molecular weight of 454.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[4-(3,4-dichlorobenzoyl)-4-hydroxypiperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[4-(3,4-dichlorobenzoyl)-4-hydroxypiperidin-1-yl]butan-1-one
PubChem CID21438409
Molecular FormulaC22H22Cl3NO3
Molecular Weight454.78 g/mol
Exact Mass453.07
IUPAC Name1-(4-chlorophenyl)-4-[4-(3,4-dichlorobenzoyl)-4-hydroxypiperidin-1-yl]butan-1-one
SMILESO=C(CCCN1CCC(O)(C(=O)c2ccc(Cl)c(Cl)c2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H22Cl3NO3/c23-17-6-3-15(4-7-17)20(27)2-1-11-26-12-9-22(29,10-13-26)21(28)16-5-8-18(24)19(25)14-16/h3-8,14,29H,1-2,9-13H2
InChIKeyNTFDMZHQGDMSKS-UHFFFAOYSA-N
XLogP5.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.78
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(3,4-dichlorophenyl)butan-1-one
CID 169436638
4-[4-(2,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155545179
4-[4-(4-bromobenzoyl)-4-hydroxypiperidin-1-yl]-1-(2-chlorophenyl)butan-1-one
CID 21438455
4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155511820
1,1'-biphenyl;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 86750049
4-[4-(4-chlorophenyl)-4-trimethylsilyloxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 626648
CID 10941657
CID 10941657
bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] butanedioate
CID 118709159
4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylbutan-1-one
CID 81103900
bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] heptanedioate
CID 118709162
3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)propan-1-one
CID 24726104
1-(4-bromophenyl)-4-(4,4-dimethylpiperidin-1-yl)butan-1-one
CID 63567923

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[4-(3,4-dichlorobenzoyl)-4-hydroxypiperidin-1-yl]butan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-4-[4-(3,4-dichlorobenzoyl)-4-hydroxypiperidin-1-yl]butan-1-one (CID 21438409) is 1-(4-chlorophenyl)-4-[4-(3,4-dichlorobenzoyl)-4-hydroxypiperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[4-(3,4-dichlorobenzoyl)-4-hydroxypiperidin-1-yl]butan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-[4-(3,4-dichlorobenzoyl)-4-hydroxypiperidin-1-yl]butan-1-one is O=C(CCCN1CCC(O)(C(=O)c2ccc(Cl)c(Cl)c2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[4-(3,4-dichlorobenzoyl)-4-hydroxypiperidin-1-yl]butan-1-one?
The InChIKey is NTFDMZHQGDMSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl3NO3/c23-17-6-3-15(4-7-17)20(27)2-1-11-26-12-9-22(29,10-13-26)21(28)16-5-8-18(24)19(25)14-16/h3-8,14,29H,1-2,9-13H2.
What are the key properties of 1-(4-chlorophenyl)-4-[4-(3,4-dichlorobenzoyl)-4-hydroxypiperidin-1-yl]butan-1-one?
1-(4-chlorophenyl)-4-[4-(3,4-dichlorobenzoyl)-4-hydroxypiperidin-1-yl]butan-1-one has a molecular weight of 454.78 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[4-(3,4-dichlorobenzoyl)-4-hydroxypiperidin-1-yl]butan-1-one is sourced from PubChem (CID 21438409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).