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

C22H23F5N4O3 — CID 58002346

IUPAC[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESO=C(N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2nc(C3CC3)no2)C1)N1CCC(F)(F)C1
InChIInChI=1S/C22H23F5N4O3/c23-21(24)7-8-30(12-21)20(32)31-10-15(13-3-5-17(6-4-13)33-22(25,26)27)9-16(11-31)19-28-18(29-34-19)14-1-2-14/h3-6,14-16H,1-2,7-12H2
InChIKeyGPUWQJOXPRLYFW-UHFFFAOYSA-N
MW486.44 g/mol
LogP4.88
Rot. Bonds4

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

[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone (PubChem CID 58002346) has the molecular formula C22H23F5N4O3 and a molecular weight of 486.44 g/mol. Its IUPAC name is [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(3,3-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)methanone
PubChem CID58002346
Molecular FormulaC22H23F5N4O3
Molecular Weight486.44 g/mol
Exact Mass486.17
IUPAC Name[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESO=C(N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2nc(C3CC3)no2)C1)N1CCC(F)(F)C1
InChIInChI=1S/C22H23F5N4O3/c23-21(24)7-8-30(12-21)20(32)31-10-15(13-3-5-17(6-4-13)33-22(25,26)27)9-16(11-31)19-28-18(29-34-19)14-1-2-14/h3-6,14-16H,1-2,7-12H2
InChIKeyGPUWQJOXPRLYFW-UHFFFAOYSA-N
XLogP4.88
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 54.88
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-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)methanone (CID 58002346) is [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(3,3-difluoropyrrolidin-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-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)methanone is O=C(N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2nc(C3CC3)no2)C1)N1CCC(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-difluoropyrrolidin-1-yl)methanone?
The InChIKey is GPUWQJOXPRLYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N4O3/c23-21(24)7-8-30(12-21)20(32)31-10-15(13-3-5-17(6-4-13)33-22(25,26)27)9-16(11-31)19-28-18(29-34-19)14-1-2-14/h3-6,14-16H,1-2,7-12H2.
What are the key properties of [3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone has a molecular weight of 486.44 g/mol, XLogP of 4.88, 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-difluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 58002346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).