tert-butyl 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate

C22H26F3N3O3 — CID 58002290

IUPACtert-butyl 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2nc(C3CC3)no2)C1
InChIInChI=1S/C22H26F3N3O3/c1-21(2,3)30-20(29)28-11-15(13-6-8-17(9-7-13)22(23,24)25)10-16(12-28)19-26-18(27-31-19)14-4-5-14/h6-9,14-16H,4-5,10-12H2,1-3H3
InChIKeyIUIBSRTZRPQYQE-UHFFFAOYSA-N
MW437.46 g/mol
LogP5.47
Rot. Bonds3

About tert-butyl 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate

tert-butyl 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 58002290) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is tert-butyl 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID58002290
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Nametert-butyl 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2nc(C3CC3)no2)C1
InChIInChI=1S/C22H26F3N3O3/c1-21(2,3)30-20(29)28-11-15(13-6-8-17(9-7-13)22(23,24)25)10-16(12-28)19-26-18(27-31-19)14-4-5-14/h6-9,14-16H,4-5,10-12H2,1-3H3
InChIKeyIUIBSRTZRPQYQE-UHFFFAOYSA-N
XLogP5.47
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.46
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 70997619
tert-butyl (3S,4S)-4-amino-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 129494156
3-cyclopropyl-5-[5-[4-(1,1-difluoroethyl)phenyl]piperidin-3-yl]-1,2,4-oxadiazole
CID 173108613
[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone
CID 68761648
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 58116471
1-[3-[3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 58002145
[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-[5-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002197
tert-butyl 3-[3-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate
CID 154660611
[3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002365
[3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58116518
tert-butyl 7-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 70385740

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 58002290) is tert-butyl 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2nc(C3CC3)no2)C1.
What is the InChIKey of tert-butyl 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is IUIBSRTZRPQYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3/c1-21(2,3)30-20(29)28-11-15(13-6-8-17(9-7-13)22(23,24)25)10-16(12-28)19-26-18(27-31-19)14-4-5-14/h6-9,14-16H,4-5,10-12H2,1-3H3.
What are the key properties of tert-butyl 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
tert-butyl 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 437.46 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58002290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).