4-[4-(3,4-dimethylbenzoyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

C24H28FNO3 — CID 21438435

IUPAC4-[4-(3,4-dimethylbenzoyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESCc1ccc(C(=O)C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C24H28FNO3/c1-17-5-6-20(16-18(17)2)23(28)24(29)11-14-26(15-12-24)13-3-4-22(27)19-7-9-21(25)10-8-19/h5-10,16,29H,3-4,11-15H2,1-2H3
InChIKeyHDFXHOMOVFJAST-UHFFFAOYSA-N
MW397.49 g/mol
LogP4.12
Rot. Bonds7

About 4-[4-(3,4-dimethylbenzoyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

4-[4-(3,4-dimethylbenzoyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 21438435) has the molecular formula C24H28FNO3 and a molecular weight of 397.49 g/mol. Its IUPAC name is 4-[4-(3,4-dimethylbenzoyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[4-(3,4-dimethylbenzoyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
PubChem CID21438435
Molecular FormulaC24H28FNO3
Molecular Weight397.49 g/mol
Exact Mass397.21
IUPAC Name4-[4-(3,4-dimethylbenzoyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESCc1ccc(C(=O)C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C24H28FNO3/c1-17-5-6-20(16-18(17)2)23(28)24(29)11-14-26(15-12-24)13-3-4-22(27)19-7-9-21(25)10-8-19/h5-10,16,29H,3-4,11-15H2,1-2H3
InChIKeyHDFXHOMOVFJAST-UHFFFAOYSA-N
XLogP4.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Trifluperidol
CID 5567
Moperone
CID 4249
Trifluperidol hydrochloride
CID 11647992
1-(4-Fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one
CID 18367
1-(4-Fluorophenyl)-4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one
CID 45006130
1-(4-Fluorophenyl)-4-[4-hydroxy-4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperidin-1-yl]butan-1-one
CID 49782398
1-(4-Fluorophenyl)-4-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]butan-1-one
CID 13277350
4-(4-Hydroxy-4-phenyl-1-piperidinyl)-1-phenyl-1-butanone
CID 23424166
1-(4-Fluorophenyl)-4-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]butan-1-one
CID 44401845
3-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 15691846
1-(4-Fluoro-phenyl)-4-(4-hydroxy-3-methyl-4-phenyl-piperidin-1-yl)-butan-1-one
CID 44299467
1-(4-fluorophenyl)-4-[(3R)-4-hydroxy-3-methyl-4-phenylpiperidin-1-yl]butan-1-one
CID 44299579

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dimethylbenzoyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-[4-(3,4-dimethylbenzoyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one (CID 21438435) is 4-[4-(3,4-dimethylbenzoyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[4-(3,4-dimethylbenzoyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[4-(3,4-dimethylbenzoyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one is Cc1ccc(C(=O)C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1C.
What is the InChIKey of 4-[4-(3,4-dimethylbenzoyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is HDFXHOMOVFJAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO3/c1-17-5-6-20(16-18(17)2)23(28)24(29)11-14-26(15-12-24)13-3-4-22(27)19-7-9-21(25)10-8-19/h5-10,16,29H,3-4,11-15H2,1-2H3.
What are the key properties of 4-[4-(3,4-dimethylbenzoyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
4-[4-(3,4-dimethylbenzoyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 397.49 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dimethylbenzoyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 21438435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).