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

C24H30ClF3N6O4 — CID 175789281

IUPACtert-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
SMILESCC1CCN1c1nc(-c2noc([C@H](C)C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)n2)c(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C24H30ClF3N6O4/c1-12-6-11-34(12)21-29-16(15(25)18(30-21)24(26,27)28)19-31-20(38-32-19)13(2)17(35)14-7-9-33(10-8-14)22(36)37-23(3,4)5/h12-14H,6-11H2,1-5H3/t12?,13-/m1/s1
InChIKeyLIJAALDXTIWDGZ-ZGTCLIOFSA-N
MW558.99 g/mol
LogP5.12
Rot. Bonds5

About 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

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 (PubChem CID 175789281) has the molecular formula C24H30ClF3N6O4 and a molecular weight of 558.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID175789281
Molecular FormulaC24H30ClF3N6O4
Molecular Weight558.99 g/mol
Exact Mass558.20
IUPAC Nametert-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
SMILESCC1CCN1c1nc(-c2noc([C@H](C)C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)n2)c(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C24H30ClF3N6O4/c1-12-6-11-34(12)21-29-16(15(25)18(30-21)24(26,27)28)19-31-20(38-32-19)13(2)17(35)14-7-9-33(10-8-14)22(36)37-23(3,4)5/h12-14H,6-11H2,1-5H3/t12?,13-/m1/s1
InChIKeyLIJAALDXTIWDGZ-ZGTCLIOFSA-N
XLogP5.12
TPSA114.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.99
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCN1c1nc(-c2noc([C@H](C)C(=O)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-[(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?
The InChIKey is LIJAALDXTIWDGZ-ZGTCLIOFSA-N. The full InChI is InChI=1S/C24H30ClF3N6O4/c1-12-6-11-34(12)21-29-16(15(25)18(30-21)24(26,27)28)19-31-20(38-32-19)13(2)17(35)14-7-9-33(10-8-14)22(36)37-23(3,4)5/h12-14H,6-11H2,1-5H3/t12?,13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 558.99 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175789281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).