(3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone

C21H25F3N4O4 — CID 58002213

IUPAC(3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
SMILESCC(C)c1noc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CC(O)C3)C2)n1
InChIInChI=1S/C21H25F3N4O4/c1-12(2)18-25-19(32-26-18)15-7-14(8-27(9-15)20(30)28-10-16(29)11-28)13-3-5-17(6-4-13)31-21(22,23)24/h3-6,12,14-16,29H,7-11H2,1-2H3
InChIKeyUDUMZPYTSGLMPE-UHFFFAOYSA-N
MW454.45 g/mol
LogP3.46
Rot. Bonds4

About (3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone

(3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone (PubChem CID 58002213) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is (3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
PubChem CID58002213
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC Name(3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
SMILESCC(C)c1noc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CC(O)C3)C2)n1
InChIInChI=1S/C21H25F3N4O4/c1-12(2)18-25-19(32-26-18)15-7-14(8-27(9-15)20(30)28-10-16(29)11-28)13-3-5-17(6-4-13)31-21(22,23)24/h3-6,12,14-16,29H,7-11H2,1-2H3
InChIKeyUDUMZPYTSGLMPE-UHFFFAOYSA-N
XLogP3.46
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

morpholin-4-yl-[3-(3-propyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 58002278
1-[hydroxy-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]azetidin-3-ol
CID 148749375
ethyl [5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl] carbonate
CID 67084287
[3-[3-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002685
[3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002255
cyclopentyl-[(3S,5S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 42628916
(3-hydroxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241403
1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 70997611
[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 58002657
(3-hydroxypyrrolidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241354
[3-(3,4-dimethylphenyl)-5-[3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 58002658
(4-hydroxypiperidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241331

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone?
The IUPAC name of (3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone (CID 58002213) is (3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone is CC(C)c1noc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CC(O)C3)C2)n1.
What is the InChIKey of (3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone?
The InChIKey is UDUMZPYTSGLMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O4/c1-12(2)18-25-19(32-26-18)15-7-14(8-27(9-15)20(30)28-10-16(29)11-28)13-3-5-17(6-4-13)31-21(22,23)24/h3-6,12,14-16,29H,7-11H2,1-2H3.
What are the key properties of (3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone?
(3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone has a molecular weight of 454.45 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 58002213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).