[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

C19H22F3N3O2 — CID 24791139

IUPAC[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)n[nH]1
InChIInChI=1S/C19H22F3N3O2/c1-13-9-16(24-23-13)17(27)25-7-5-18(12-26,6-8-25)11-14-3-2-4-15(10-14)19(20,21)22/h2-4,9-10,26H,5-8,11-12H2,1H3,(H,23,24)
InChIKeyPOIZYUPPDFIZQA-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.19
Rot. Bonds4

About [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 24791139) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
PubChem CID24791139
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Name[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)n[nH]1
InChIInChI=1S/C19H22F3N3O2/c1-13-9-16(24-23-13)17(27)25-7-5-18(12-26,6-8-25)11-14-3-2-4-15(10-14)19(20,21)22/h2-4,9-10,26H,5-8,11-12H2,1H3,(H,23,24)
InChIKeyPOIZYUPPDFIZQA-UHFFFAOYSA-N
XLogP3.19
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Fluorophenyl)-2-[4-(5-methyl-2H-pyrazole-3-carbonyl)-piperazin-1-yl]ethanone
CID 24811418
[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 72195779
{1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone
CID 24791951
{1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone
CID 24793881
{3-(2,4-difluorobenzyl)-1-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methanol
CID 24794275
[1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 24818868
{3-(2,4-difluorobenzyl)-1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}methanol
CID 45180338
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 24818985
US10130642, Example 4-28
CID 137553958
[1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-(4-fluorobenzyl)-3-piperidinyl]methanol
CID 24816680
[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone
CID 24817847
(3S*,4S*)-4-(4-fluorophenyl)-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperidin-3-ol
CID 50957248

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (CID 24791139) is [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is Cc1cc(C(=O)N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)n[nH]1.
What is the InChIKey of [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is POIZYUPPDFIZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c1-13-9-16(24-23-13)17(27)25-7-5-18(12-26,6-8-25)11-14-3-2-4-15(10-14)19(20,21)22/h2-4,9-10,26H,5-8,11-12H2,1H3,(H,23,24).
What are the key properties of [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 381.40 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 24791139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).