[(2R,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C20H21F3N6O3 — CID 121344978

IUPAC[(2R,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](c2noc(C(C)(O)C(F)(F)F)n2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C20H21F3N6O3/c1-12-7-8-13(16-26-18(32-27-16)19(2,31)20(21,22)23)11-28(12)17(30)14-5-3-4-6-15(14)29-24-9-10-25-29/h3-6,9-10,12-13,31H,7-8,11H2,1-2H3/t12-,13-,19?/m1/s1
InChIKeyKPGZOEVIQMVXEA-XIOSEYODSA-N
MW450.42 g/mol
LogP2.83
Rot. Bonds4

About [(2R,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 121344978) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is [(2R,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID121344978
Molecular FormulaC20H21F3N6O3
Molecular Weight450.42 g/mol
Exact Mass450.16
IUPAC Name[(2R,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](c2noc(C(C)(O)C(F)(F)F)n2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C20H21F3N6O3/c1-12-7-8-13(16-26-18(32-27-16)19(2,31)20(21,22)23)11-28(12)17(30)14-5-3-4-6-15(14)29-24-9-10-25-29/h3-6,9-10,12-13,31H,7-8,11H2,1-2H3/t12-,13-,19?/m1/s1
InChIKeyKPGZOEVIQMVXEA-XIOSEYODSA-N
XLogP2.83
TPSA110.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2R,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

[(2S,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 146676327
[(2R,5R)-2-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121314646
(2-aminophenyl)-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]methanone
CID 145074212
[(2R,5R)-2-methyl-5-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121314116
[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone
CID 121314604
[5-[5-[(2S)-2-hydroxybutan-2-yl]-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 146157833
[(2R,5R)-5-[3-(1-cyclopropyl-1-hydroxyethyl)-1,2-oxazol-5-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121344748
[5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123287194
(2-ethoxyphenyl)-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]methanone
CID 121305970
sodium;hydride;[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;iodomethane;[(2R,5R)-5-[5-(2-methoxypropan-2-yl)-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 159115643
cyclopropyl-[3-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]-1,2-oxazol-5-yl]methanone
CID 121315954
[(2R,5R)-5-[5-(1-hydroxycyclobutyl)-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121315932

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 121344978) is [(2R,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CC[C@@H](c2noc(C(C)(O)C(F)(F)F)n2)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2R,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is KPGZOEVIQMVXEA-XIOSEYODSA-N. The full InChI is InChI=1S/C20H21F3N6O3/c1-12-7-8-13(16-26-18(32-27-16)19(2,31)20(21,22)23)11-28(12)17(30)14-5-3-4-6-15(14)29-24-9-10-25-29/h3-6,9-10,12-13,31H,7-8,11H2,1-2H3/t12-,13-,19?/m1/s1.
What are the key properties of [(2R,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 450.42 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 121344978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).