[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate

C29H39ClFNO3 — CID 132598366

IUPAC[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C29H39ClFNO3/c1-3-6-23(7-4-2)28(33)35-27(22-9-15-26(31)16-10-22)8-5-19-32-20-17-29(34,18-21-32)24-11-13-25(30)14-12-24/h9-16,23,27,34H,3-8,17-21H2,1-2H3
InChIKeyZMMTZQWVQFDIBG-UHFFFAOYSA-N
MW504.09 g/mol
LogP7.04
Rot. Bonds12

About [4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate

[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate (PubChem CID 132598366) has the molecular formula C29H39ClFNO3 and a molecular weight of 504.09 g/mol. Its IUPAC name is [4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate.

Molecular Properties

Compound Name[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate
PubChem CID132598366
Molecular FormulaC29H39ClFNO3
Molecular Weight504.09 g/mol
Exact Mass503.26
IUPAC Name[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C29H39ClFNO3/c1-3-6-23(7-4-2)28(33)35-27(22-9-15-26(31)16-10-22)8-5-19-32-20-17-29(34,18-21-32)24-11-13-25(30)14-12-24/h9-16,23,27,34H,3-8,17-21H2,1-2H3
InChIKeyZMMTZQWVQFDIBG-UHFFFAOYSA-N
XLogP7.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.09
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Haloperidol Decanoate
CID 52919
4-(4-Chlorophenyl)-alpha-(4-fluorophenyl)-4-hydroxy-1-piperidinebutanol
CID 119265
Dihydrohaloperidol, (S)-
CID 16048564
[4-[4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 4-phenylbutanoate
CID 24894137
4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-2,2-diphenyl-butyric acid methyl ester
CID 44395306
(+)-methyl(1R,2S)-2-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-1-phenylcyclopropanecarboxylate
CID 11574874
1-{2-[Bis(4-chlorophenyl)methoxy]ethyl}-3-piperidinecarboxylic acid hydrochloride
CID 14306372
4-(4-Acetoxy-4-(4-chlorophenyl)-1-piperidinyl)-1-(4-fluorophenyl)-1-butanone
CID 23364995
Methyl 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylate;hydrochloride
CID 45265114
Methyl 2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylate
CID 73016448
[4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] propanoate
CID 13869641
Dihydrohaloperidol, (R)-
CID 24867245

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate?
The IUPAC name of [4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate (CID 132598366) is [4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate.
What is the SMILES notation for [4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate?
The canonical SMILES for [4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate is CCCC(CCC)C(=O)OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of [4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate?
The InChIKey is ZMMTZQWVQFDIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClFNO3/c1-3-6-23(7-4-2)28(33)35-27(22-9-15-26(31)16-10-22)8-5-19-32-20-17-29(34,18-21-32)24-11-13-25(30)14-12-24/h9-16,23,27,34H,3-8,17-21H2,1-2H3.
What are the key properties of [4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate?
[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate has a molecular weight of 504.09 g/mol, XLogP of 7.04, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl] 2-propylpentanoate is sourced from PubChem (CID 132598366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).