[(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

C21H22F3N5O3 — CID 146676327

IUPAC[(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
SMILESC[C@H]1CC[C@@H](c2cc(C(C)(O)C(F)(F)F)on2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H22F3N5O3/c1-13-7-8-14(16-11-18(32-27-16)20(2,31)21(22,23)24)12-28(13)19(30)15-5-3-4-6-17(15)29-25-9-10-26-29/h3-6,9-11,13-14,31H,7-8,12H2,1-2H3/t13-,14+,20?/m0/s1
InChIKeyDVQKHGWUCNMHET-IODPJOFQSA-N
MW449.43 g/mol
LogP3.43
Rot. Bonds4

About [(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

[(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 (PubChem CID 146676327) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID146676327
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name[(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
SMILESC[C@H]1CC[C@@H](c2cc(C(C)(O)C(F)(F)F)on2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H22F3N5O3/c1-13-7-8-14(16-11-18(32-27-16)20(2,31)21(22,23)24)12-28(13)19(30)15-5-3-4-6-17(15)29-25-9-10-26-29/h3-6,9-11,13-14,31H,7-8,12H2,1-2H3/t13-,14+,20?/m0/s1
InChIKeyDVQKHGWUCNMHET-IODPJOFQSA-N
XLogP3.43
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-[5-[(2S)-2-hydroxybutan-2-yl]-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 146157833
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
[(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
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
[(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
[(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)-2-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121314646
[5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123287194
[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)tetrazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121314107
[(2R)-5-[4-(2-methoxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 139565446
[(2R,5R)-5-[[4-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86281448

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H]1CC[C@@H](c2cc(C(C)(O)C(F)(F)F)on2)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(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?
The InChIKey is DVQKHGWUCNMHET-IODPJOFQSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-13-7-8-14(16-11-18(32-27-16)20(2,31)21(22,23)24)12-28(13)19(30)15-5-3-4-6-17(15)29-25-9-10-26-29/h3-6,9-11,13-14,31H,7-8,12H2,1-2H3/t13-,14+,20?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 449.43 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 146676327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).