[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone

C18H23F3N4O4 — CID 136590488

IUPAC[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone
SMILESCc1nn(C)c(OCC(F)(F)F)c1-c1noc(C)c1C(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C18H23F3N4O4/c1-9-6-25(7-10(2)28-9)16(26)14-12(4)29-23-15(14)13-11(3)22-24(5)17(13)27-8-18(19,20)21/h9-10H,6-8H2,1-5H3/t9-,10+
InChIKeyACEINIREDLQNDA-AOOOYVTPSA-N
MW416.40 g/mol
LogP2.88
Rot. Bonds4

About [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone

[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone (PubChem CID 136590488) has the molecular formula C18H23F3N4O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone
PubChem CID136590488
Molecular FormulaC18H23F3N4O4
Molecular Weight416.40 g/mol
Exact Mass416.17
IUPAC Name[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone
SMILESCc1nn(C)c(OCC(F)(F)F)c1-c1noc(C)c1C(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C18H23F3N4O4/c1-9-6-25(7-10(2)28-9)16(26)14-12(4)29-23-15(14)13-11(3)22-24(5)17(13)27-8-18(19,20)21/h9-10H,6-8H2,1-5H3/t9-,10+
InChIKeyACEINIREDLQNDA-AOOOYVTPSA-N
XLogP2.88
TPSA82.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylate
CID 136589667
3-[1,3-Dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylic acid
CID 136589668
N-benzyl-3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 136589675
[3-[1,3-Dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-morpholin-4-ylmethanone
CID 136589681
[3-[5-(4-Chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3,3-difluoropiperidin-1-yl)methanone
CID 136589722
(3,3-Difluoroazetidin-1-yl)-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone
CID 136589755
(3,3-Difluoropiperidin-1-yl)-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone
CID 136589756
3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,2-oxazole-4-carboxamide
CID 136589760
3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(2-hydroxyethyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 136590483
3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(2-methoxyethyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 136590484
[3-[1,3-Dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 136590485
3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(3-methoxypropyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 136590486

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone?
The IUPAC name of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone (CID 136590488) is [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone.
What is the SMILES notation for [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone?
The canonical SMILES for [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone is Cc1nn(C)c(OCC(F)(F)F)c1-c1noc(C)c1C(=O)N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone?
The InChIKey is ACEINIREDLQNDA-AOOOYVTPSA-N. The full InChI is InChI=1S/C18H23F3N4O4/c1-9-6-25(7-10(2)28-9)16(26)14-12(4)29-23-15(14)13-11(3)22-24(5)17(13)27-8-18(19,20)21/h9-10H,6-8H2,1-5H3/t9-,10+.
What are the key properties of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone?
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone has a molecular weight of 416.40 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 136590488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).