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

C21H26ClF3N6O3 — CID 172748091

IUPACtert-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
SMILESC[C@H]1CCN1c1nc(-c2noc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)c(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C21H26ClF3N6O3/c1-11-5-10-31(11)18-26-14(13(22)15(27-18)21(23,24)25)16-28-17(34-29-16)12-6-8-30(9-7-12)19(32)33-20(2,3)4/h11-12H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyJZOUWMFPQVDKIV-NSHDSACASA-N
MW502.93 g/mol
LogP4.91
Rot. Bonds3

About 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

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 (PubChem CID 172748091) has the molecular formula C21H26ClF3N6O3 and a molecular weight of 502.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID172748091
Molecular FormulaC21H26ClF3N6O3
Molecular Weight502.93 g/mol
Exact Mass502.17
IUPAC Nametert-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
SMILESC[C@H]1CCN1c1nc(-c2noc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)c(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C21H26ClF3N6O3/c1-11-5-10-31(11)18-26-14(13(22)15(27-18)21(23,24)25)16-28-17(34-29-16)12-6-8-30(9-7-12)19(32)33-20(2,3)4/h11-12H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyJZOUWMFPQVDKIV-NSHDSACASA-N
XLogP4.91
TPSA97.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.93
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylethanone
CID 165395306
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
2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one
CID 165395311
3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole
CID 165395314
[1-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]cyclopropyl]-piperazin-1-ylmethanone
CID 165395320
tert-butyl 4-[2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]acetyl]piperazine-1-carboxylate
CID 165395323
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
2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,2-dideuterio-1-piperazin-1-ylethanone
CID 172749321

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CCN1c1nc(-c2noc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)c(Cl)c(C(F)(F)F)n1.
What is the InChIKey of 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?
The InChIKey is JZOUWMFPQVDKIV-NSHDSACASA-N. The full InChI is InChI=1S/C21H26ClF3N6O3/c1-11-5-10-31(11)18-26-14(13(22)15(27-18)21(23,24)25)16-28-17(34-29-16)12-6-8-30(9-7-12)19(32)33-20(2,3)4/h11-12H,5-10H2,1-4H3/t11-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 502.93 g/mol, XLogP of 4.91, 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-[5-chloro-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 172748091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).