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

C21H27F2N3O3 — CID 121344817

IUPAC[2-(2,2-difluoroethoxy)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)c1ccccc1OCC(F)F
InChIInChI=1S/C21H27F2N3O3/c1-14-8-9-16(26-11-15(10-24-26)21(2,3)28)12-25(14)20(27)17-6-4-5-7-18(17)29-13-19(22)23/h4-7,10-11,14,16,19,28H,8-9,12-13H2,1-3H3/t14-,16-/m1/s1
InChIKeyHDRORYKCNYUHPL-GDBMZVCRSA-N
MW407.46 g/mol
LogP3.62
Rot. Bonds6

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

[2-(2,2-difluoroethoxy)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone (PubChem CID 121344817) has the molecular formula C21H27F2N3O3 and a molecular weight of 407.46 g/mol. Its IUPAC name is [2-(2,2-difluoroethoxy)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2,2-difluoroethoxy)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone
PubChem CID121344817
Molecular FormulaC21H27F2N3O3
Molecular Weight407.46 g/mol
Exact Mass407.20
IUPAC Name[2-(2,2-difluoroethoxy)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)c1ccccc1OCC(F)F
InChIInChI=1S/C21H27F2N3O3/c1-14-8-9-16(26-11-15(10-24-26)21(2,3)28)12-25(14)20(27)17-6-4-5-7-18(17)29-13-19(22)23/h4-7,10-11,14,16,19,28H,8-9,12-13H2,1-3H3/t14-,16-/m1/s1
InChIKeyHDRORYKCNYUHPL-GDBMZVCRSA-N
XLogP3.62
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-difluoroethoxy)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
The IUPAC name of [2-(2,2-difluoroethoxy)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone (CID 121344817) is [2-(2,2-difluoroethoxy)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-difluoroethoxy)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for [2-(2,2-difluoroethoxy)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)c1ccccc1OCC(F)F.
What is the InChIKey of [2-(2,2-difluoroethoxy)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
The InChIKey is HDRORYKCNYUHPL-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H27F2N3O3/c1-14-8-9-16(26-11-15(10-24-26)21(2,3)28)12-25(14)20(27)17-6-4-5-7-18(17)29-13-19(22)23/h4-7,10-11,14,16,19,28H,8-9,12-13H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of [2-(2,2-difluoroethoxy)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
[2-(2,2-difluoroethoxy)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone has a molecular weight of 407.46 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-difluoroethoxy)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 121344817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).