[2-(2,2-difluoroethyl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone

C21H27F2N3O2 — CID 121314095

IUPAC[2-(2,2-difluoroethyl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](n2cc(C(C)(C)O)cn2)CN1C(=O)c1ccccc1CC(F)F
InChIInChI=1S/C21H27F2N3O2/c1-14-8-9-17(26-12-16(11-24-26)21(2,3)28)13-25(14)20(27)18-7-5-4-6-15(18)10-19(22)23/h4-7,11-12,14,17,19,28H,8-10,13H2,1-3H3/t14-,17-/m1/s1
InChIKeyWSAAQDPUQROPAN-RHSMWYFYSA-N
MW391.46 g/mol
LogP3.78
Rot. Bonds5

About [2-(2,2-difluoroethyl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone

[2-(2,2-difluoroethyl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone (PubChem CID 121314095) has the molecular formula C21H27F2N3O2 and a molecular weight of 391.46 g/mol. Its IUPAC name is [2-(2,2-difluoroethyl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2,2-difluoroethyl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone
PubChem CID121314095
Molecular FormulaC21H27F2N3O2
Molecular Weight391.46 g/mol
Exact Mass391.21
IUPAC Name[2-(2,2-difluoroethyl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](n2cc(C(C)(C)O)cn2)CN1C(=O)c1ccccc1CC(F)F
InChIInChI=1S/C21H27F2N3O2/c1-14-8-9-17(26-12-16(11-24-26)21(2,3)28)13-25(14)20(27)18-7-5-4-6-15(18)10-19(22)23/h4-7,11-12,14,17,19,28H,8-10,13H2,1-3H3/t14-,17-/m1/s1
InChIKeyWSAAQDPUQROPAN-RHSMWYFYSA-N
XLogP3.78
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione
CID 44191530
1-(4-Fluorophenyl)-2-[4-(1-methyl-5-trifluoromethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 46901908
(2R)-1,1,1-Trifluoro-2-{1-[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}piperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121314116
1,1,1-Trifluoro-2-{1-[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}piperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121314125
[(2R,5R)-2-methyl-5-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121314131
2-{1-[(3R,6R)-1-{[4-Fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}-6-methylpiperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121314177
2-{1-[(3R,6R)-1-({2-[(1S)-2,2-Difluorocyclopropyl]phenyl}carbonyl)-6-methylpiperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121314179
2-{1-[(3R,6R)-1-({2-[(1R)-2,2-Difluorocyclopropyl]phenyl}carbonyl)-6-methylpiperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121314183
2-{1-[(3R,6R)-6-Methyl-1-({2-[(trifluoromethyl)sulfanyl]phenyl} carbonyl)piperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121314184
(4-((1H-pyrazol-1-yl)methyl)piperidin-1-yl)(2-(trifluoromethyl)phenyl)methanone
CID 52906696
2-(1-{(3R,6R)-6-Methyl-1-[(2-propylphenyl)carbonyl]piperidin-3-yl}-1H-pyrazol-4-yl)propan-2-ol
CID 121314056
2-{1-[(3R,6R)-6-Methyl-1-{[2-(1H-pyrazol-1-yl)phenyl]carbonyl}piperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121314180

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-difluoroethyl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
The IUPAC name of [2-(2,2-difluoroethyl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone (CID 121314095) is [2-(2,2-difluoroethyl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [2-(2,2-difluoroethyl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for [2-(2,2-difluoroethyl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone is C[C@@H]1CC[C@@H](n2cc(C(C)(C)O)cn2)CN1C(=O)c1ccccc1CC(F)F.
What is the InChIKey of [2-(2,2-difluoroethyl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
The InChIKey is WSAAQDPUQROPAN-RHSMWYFYSA-N. The full InChI is InChI=1S/C21H27F2N3O2/c1-14-8-9-17(26-12-16(11-24-26)21(2,3)28)13-25(14)20(27)18-7-5-4-6-15(18)10-19(22)23/h4-7,11-12,14,17,19,28H,8-10,13H2,1-3H3/t14-,17-/m1/s1.
What are the key properties of [2-(2,2-difluoroethyl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
[2-(2,2-difluoroethyl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone has a molecular weight of 391.46 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-difluoroethyl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 121314095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).