(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

C17H19F5N4O3 — CID 136589756

IUPAC(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
SMILESCc1nn(C)c(OCC(F)(F)F)c1-c1noc(C)c1C(=O)N1CCCC(F)(F)C1
InChIInChI=1S/C17H19F5N4O3/c1-9-11(15(25(3)23-9)28-8-17(20,21)22)13-12(10(2)29-24-13)14(27)26-6-4-5-16(18,19)7-26/h4-8H2,1-3H3
InChIKeyHRIVJNRTOWNFIR-UHFFFAOYSA-N
MW422.35 g/mol
LogP3.50
Rot. Bonds4

About (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

(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 (PubChem CID 136589756) has the molecular formula C17H19F5N4O3 and a molecular weight of 422.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136589756
Molecular FormulaC17H19F5N4O3
Molecular Weight422.35 g/mol
Exact Mass422.14
IUPAC Name(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
SMILESCc1nn(C)c(OCC(F)(F)F)c1-c1noc(C)c1C(=O)N1CCCC(F)(F)C1
InChIInChI=1S/C17H19F5N4O3/c1-9-11(15(25(3)23-9)28-8-17(20,21)22)13-12(10(2)29-24-13)14(27)26-6-4-5-16(18,19)7-26/h4-8H2,1-3H3
InChIKeyHRIVJNRTOWNFIR-UHFFFAOYSA-N
XLogP3.50
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-difluoroazetidin-1-yl)methanone
CID 136589713
[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-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-4-carboxamide
CID 136589758
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nn(C)c(OCC(F)(F)F)c1-c1noc(C)c1C(=O)N1CCCC(F)(F)C1.
What is the InChIKey of (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?
The InChIKey is HRIVJNRTOWNFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F5N4O3/c1-9-11(15(25(3)23-9)28-8-17(20,21)22)13-12(10(2)29-24-13)14(27)26-6-4-5-16(18,19)7-26/h4-8H2,1-3H3.
What are the key properties of (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?
(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 has a molecular weight of 422.35 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136589756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).