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

C21H26F3N3O3 — CID 121314186

IUPAC[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](n2cc(C(C)(C)O)cn2)CN1C(=O)c1ccccc1OCC(F)(F)F
InChIInChI=1S/C21H26F3N3O3/c1-14-8-9-16(27-11-15(10-25-27)20(2,3)29)12-26(14)19(28)17-6-4-5-7-18(17)30-13-21(22,23)24/h4-7,10-11,14,16,29H,8-9,12-13H2,1-3H3/t14-,16-/m1/s1
InChIKeyVBHSXQHBODMGHP-GDBMZVCRSA-N
MW425.45 g/mol
LogP3.92
Rot. Bonds5

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

[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)phenyl]methanone (PubChem CID 121314186) has the molecular formula C21H26F3N3O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)phenyl]methanone
PubChem CID121314186
Molecular FormulaC21H26F3N3O3
Molecular Weight425.45 g/mol
Exact Mass425.19
IUPAC Name[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](n2cc(C(C)(C)O)cn2)CN1C(=O)c1ccccc1OCC(F)(F)F
InChIInChI=1S/C21H26F3N3O3/c1-14-8-9-16(27-11-15(10-25-27)20(2,3)29)12-26(14)19(28)17-6-4-5-7-18(17)30-13-21(22,23)24/h4-7,10-11,14,16,29H,8-9,12-13H2,1-3H3/t14-,16-/m1/s1
InChIKeyVBHSXQHBODMGHP-GDBMZVCRSA-N
XLogP3.92
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)phenyl]methanone?
The IUPAC name of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)phenyl]methanone (CID 121314186) is [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)phenyl]methanone?
The canonical SMILES for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)phenyl]methanone is C[C@@H]1CC[C@@H](n2cc(C(C)(C)O)cn2)CN1C(=O)c1ccccc1OCC(F)(F)F.
What is the InChIKey of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)phenyl]methanone?
The InChIKey is VBHSXQHBODMGHP-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H26F3N3O3/c1-14-8-9-16(27-11-15(10-25-27)20(2,3)29)12-26(14)19(28)17-6-4-5-7-18(17)30-13-21(22,23)24/h4-7,10-11,14,16,29H,8-9,12-13H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)phenyl]methanone?
[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)phenyl]methanone has a molecular weight of 425.45 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)phenyl]methanone is sourced from PubChem (CID 121314186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).