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

C21H21F5N4O3 — CID 58002158

IUPAC[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESO=C(N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2nc(C3CC3)no2)C1)N1CC(F)(F)C1
InChIInChI=1S/C21H21F5N4O3/c22-20(23)10-30(11-20)19(31)29-8-14(12-3-5-16(6-4-12)32-21(24,25)26)7-15(9-29)18-27-17(28-33-18)13-1-2-13/h3-6,13-15H,1-2,7-11H2
InChIKeyCDUJQJALKYOANU-UHFFFAOYSA-N
MW472.41 g/mol
LogP4.49
Rot. Bonds4

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

[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 58002158) has the molecular formula C21H21F5N4O3 and a molecular weight of 472.41 g/mol. Its IUPAC name is [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID58002158
Molecular FormulaC21H21F5N4O3
Molecular Weight472.41 g/mol
Exact Mass472.15
IUPAC Name[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESO=C(N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2nc(C3CC3)no2)C1)N1CC(F)(F)C1
InChIInChI=1S/C21H21F5N4O3/c22-20(23)10-30(11-20)19(31)29-8-14(12-3-5-16(6-4-12)32-21(24,25)26)7-15(9-29)18-27-17(28-33-18)13-1-2-13/h3-6,13-15H,1-2,7-11H2
InChIKeyCDUJQJALKYOANU-UHFFFAOYSA-N
XLogP4.49
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The IUPAC name of [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone (CID 58002158) is [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone.
What is the SMILES notation for [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The canonical SMILES for [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone is O=C(N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2nc(C3CC3)no2)C1)N1CC(F)(F)C1.
What is the InChIKey of [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is CDUJQJALKYOANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N4O3/c22-20(23)10-30(11-20)19(31)29-8-14(12-3-5-16(6-4-12)32-21(24,25)26)7-15(9-29)18-27-17(28-33-18)13-1-2-13/h3-6,13-15H,1-2,7-11H2.
What are the key properties of [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone?
[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 472.41 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 58002158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).