4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;propanoic acid

C24H29ClFNO4 — CID 46905356

IUPAC4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;propanoic acid
SMILESCCC(=O)O.O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H23ClFNO2.C3H6O2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16;1-2-3(4)5/h3-10,26H,1-2,11-15H2;2H2,1H3,(H,4,5)
InChIKeyOWKDVFWTVSYAHW-UHFFFAOYSA-N
MW449.95 g/mol
LogP4.91
Rot. Bonds7

About 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;propanoic acid

4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;propanoic acid (PubChem CID 46905356) has the molecular formula C24H29ClFNO4 and a molecular weight of 449.95 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;propanoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;propanoic acid
PubChem CID46905356
Molecular FormulaC24H29ClFNO4
Molecular Weight449.95 g/mol
Exact Mass449.18
IUPAC Name4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;propanoic acid
SMILESCCC(=O)O.O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H23ClFNO2.C3H6O2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16;1-2-3(4)5/h3-10,26H,1-2,11-15H2;2H2,1H3,(H,4,5)
InChIKeyOWKDVFWTVSYAHW-UHFFFAOYSA-N
XLogP4.91
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.95
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Haloperidol
CID 3559
Haloperidol Decanoate
CID 52919
Moperone
CID 4249
Trifluperidol hydrochloride
CID 11647992
Seperidol
CID 25293
1-(4-Fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one
CID 18367
Haloperidol Lactate
CID 16051968
Haloperidol hydrochloride
CID 11495267
4-(4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl)-1-(2-fluorophenyl)butan-1-one
CID 71315272
BM 15766
CID 6437849
4-[3-(4-Chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]-1-(4-fluorophenyl)butan-1-one
CID 13091268
4-[4-(3,4-Dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 13932579

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;propanoic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;propanoic acid (CID 46905356) is 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;propanoic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;propanoic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;propanoic acid is CCC(=O)O.O=C(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)butan-1-one;propanoic acid?
The InChIKey is OWKDVFWTVSYAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO2.C3H6O2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16;1-2-3(4)5/h3-10,26H,1-2,11-15H2;2H2,1H3,(H,4,5).
What are the key properties of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;propanoic acid?
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;propanoic acid has a molecular weight of 449.95 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 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)butan-1-one;propanoic acid is sourced from PubChem (CID 46905356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).