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

C25H33F3N6O4 — CID 175789288

IUPACtert-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
SMILESC[C@H]1CCN1c1nc(-c2noc(C(C)(C)C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C25H33F3N6O4/c1-14-7-12-34(14)21-29-16(13-17(30-21)25(26,27)28)19-31-20(38-32-19)24(5,6)18(35)15-8-10-33(11-9-15)22(36)37-23(2,3)4/h13-15H,7-12H2,1-6H3/t14-/m0/s1
InChIKeyWZIUPNWZRXVDAU-AWEZNQCLSA-N
MW538.57 g/mol
LogP4.64
Rot. Bonds5

About 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

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 (PubChem CID 175789288) has the molecular formula C25H33F3N6O4 and a molecular weight of 538.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID175789288
Molecular FormulaC25H33F3N6O4
Molecular Weight538.57 g/mol
Exact Mass538.25
IUPAC Nametert-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
SMILESC[C@H]1CCN1c1nc(-c2noc(C(C)(C)C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C25H33F3N6O4/c1-14-7-12-34(14)21-29-16(13-17(30-21)25(26,27)28)19-31-20(38-32-19)24(5,6)18(35)15-8-10-33(11-9-15)22(36)37-23(2,3)4/h13-15H,7-12H2,1-6H3/t14-/m0/s1
InChIKeyWZIUPNWZRXVDAU-AWEZNQCLSA-N
XLogP4.64
TPSA114.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.57
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[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
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
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
tert-butyl 4-[(2S)-2-[3-[5-chloro-2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-1-carboxylate
CID 175789281
tert-butyl 4-[2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropanoyl]piperidine-1-carboxylate
CID 175789301

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CCN1c1nc(-c2noc(C(C)(C)C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc(C(F)(F)F)n1.
What is the InChIKey of 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?
The InChIKey is WZIUPNWZRXVDAU-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H33F3N6O4/c1-14-7-12-34(14)21-29-16(13-17(30-21)25(26,27)28)19-31-20(38-32-19)24(5,6)18(35)15-8-10-33(11-9-15)22(36)37-23(2,3)4/h13-15H,7-12H2,1-6H3/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 538.57 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175789288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).