1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C21H28FN3O2 — CID 136532750

IUPAC1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCC(O)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H28FN3O2/c1-15-19(16(2)24(3)23-15)8-9-20(26)25-12-10-21(27,11-13-25)14-17-4-6-18(22)7-5-17/h4-7,27H,8-14H2,1-3H3
InChIKeyILAWNBBWUARDIU-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.70
Rot. Bonds5

About 1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 136532750) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID136532750
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Name1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCC(O)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H28FN3O2/c1-15-19(16(2)24(3)23-15)8-9-20(26)25-12-10-21(27,11-13-25)14-17-4-6-18(22)7-5-17/h4-7,27H,8-14H2,1-3H3
InChIKeyILAWNBBWUARDIU-UHFFFAOYSA-N
XLogP2.70
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
CID 154806992
1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 74231837
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 38765548
1-thiomorpholin-4-yl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 71688984
1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 42556825
1-(4-hydroxypiperidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 43416095
4-pyrazol-1-yl-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidine-4-carboxylic acid
CID 56891314
1-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 42358459
3-cyclopentyl-1-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperazin-1-yl]propan-1-one
CID 134021038
1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 36873080
1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,4-diazepan-5-one
CID 62045570
1-(5-benzyl-1,5-diazacycloundec-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 133067978

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 136532750) is 1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CCC(O)(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is ILAWNBBWUARDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-15-19(16(2)24(3)23-15)8-9-20(26)25-12-10-21(27,11-13-25)14-17-4-6-18(22)7-5-17/h4-7,27H,8-14H2,1-3H3.
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 373.47 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 136532750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).