[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone

C21H26F3N3O2 — CID 26397116

IUPAC[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
SMILESCC(C)n1cc(C(=O)N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)cn1
InChIInChI=1S/C21H26F3N3O2/c1-15(2)27-13-17(12-25-27)19(29)26-8-6-20(14-28,7-9-26)11-16-4-3-5-18(10-16)21(22,23)24/h3-5,10,12-13,15,28H,6-9,11,14H2,1-2H3
InChIKeyVEFIKRMBCGSEMH-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.94
Rot. Bonds5

About [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone

[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone (PubChem CID 26397116) has the molecular formula C21H26F3N3O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
PubChem CID26397116
Molecular FormulaC21H26F3N3O2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC Name[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
SMILESCC(C)n1cc(C(=O)N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)cn1
InChIInChI=1S/C21H26F3N3O2/c1-15(2)27-13-17(12-25-27)19(29)26-8-6-20(14-28,7-9-26)11-16-4-3-5-18(10-16)21(22,23)24/h3-5,10,12-13,15,28H,6-9,11,14H2,1-2H3
InChIKeyVEFIKRMBCGSEMH-UHFFFAOYSA-N
XLogP3.94
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-(2-methylbenzyl)-3-piperidinyl]methanol
CID 24792092
ethyl 1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 16189201
ethyl 1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-(2-fluorobenzyl)-3-piperidinecarboxylate
CID 45198201
1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-[2-(3-fluorophenyl)ethyl]piperidine
CID 45251125
1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-2-(2-phenylethyl)piperidine
CID 70783329
[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 129480051
[2-Benzyl-8-(1-methyl-1H-pyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-4-YL]methanol
CID 91910420
[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl](1-ethyl-1H-pyrazol-4-yl)methanone
CID 91922251
ethyl 4-(3-fluorobenzyl)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinecarboxylate
CID 25484090
{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol
CID 42592653
1-isopropyl-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]-1H-pyrazole-4-carboxamide
CID 45175175
1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-[2-(2-fluorophenyl)ethyl]piperidine
CID 45220816

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
The IUPAC name of [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone (CID 26397116) is [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
The canonical SMILES for [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone is CC(C)n1cc(C(=O)N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)cn1.
What is the InChIKey of [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
The InChIKey is VEFIKRMBCGSEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2/c1-15(2)27-13-17(12-25-27)19(29)26-8-6-20(14-28,7-9-26)11-16-4-3-5-18(10-16)21(22,23)24/h3-5,10,12-13,15,28H,6-9,11,14H2,1-2H3.
What are the key properties of [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone has a molecular weight of 409.45 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 26397116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).