tert-butyl 4-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

C21H27F3N6O3 — CID 165395328

IUPACtert-butyl 4-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILESC[C@H]1CCN1c1nc(-c2noc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H27F3N6O3/c1-12-5-10-30(12)18-25-14(11-15(26-18)21(22,23)24)16-27-17(33-28-16)13-6-8-29(9-7-13)19(31)32-20(2,3)4/h11-13H,5-10H2,1-4H3/t12-/m0/s1
InChIKeyMEUFKYIQDCZATL-LBPRGKRZSA-N
MW468.48 g/mol
LogP4.26
Rot. Bonds3

About tert-butyl 4-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (PubChem CID 165395328) has the molecular formula C21H27F3N6O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
PubChem CID165395328
Molecular FormulaC21H27F3N6O3
Molecular Weight468.48 g/mol
Exact Mass468.21
IUPAC Nametert-butyl 4-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILESC[C@H]1CCN1c1nc(-c2noc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H27F3N6O3/c1-12-5-10-30(12)18-25-14(11-15(26-18)21(22,23)24)16-27-17(33-28-16)13-6-8-29(9-7-13)19(31)32-20(2,3)4/h11-13H,5-10H2,1-4H3/t12-/m0/s1
InChIKeyMEUFKYIQDCZATL-LBPRGKRZSA-N
XLogP4.26
TPSA97.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[2,2-difluoro-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]acetyl]piperazine-1-carboxylate
CID 165395287
tert-butyl 4-[3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate
CID 165395291
tert-butyl 4-[2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]acetyl]piperazine-1-carboxylate
CID 165395296
2-methyl-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one
CID 165395301
Tert-butyl 4-[3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 165395308
3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole
CID 165395327
[1-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]cyclopropyl]-piperazin-1-ylmethanone
CID 165395329
2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylethanone
CID 165395330
tert-butyl 4-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 172748091
tert-butyl 4-[2-methyl-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-1-carboxylate
CID 175789288
2,2-dideuterio-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylethanone
CID 172811212
5-[1-(4,6-Dimethylpyrimidin-2-yl)piperidin-4-yl]-3-methyl-1,2,4-oxadiazole
CID 95824257

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (CID 165395328) is tert-butyl 4-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is C[C@H]1CCN1c1nc(-c2noc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 4-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The InChIKey is MEUFKYIQDCZATL-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H27F3N6O3/c1-12-5-10-30(12)18-25-14(11-15(26-18)21(22,23)24)16-27-17(33-28-16)13-6-8-29(9-7-13)19(31)32-20(2,3)4/h11-13H,5-10H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl 4-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate has a molecular weight of 468.48 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 165395328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).