tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate

C23H33F3N6O4 — CID 168954030

IUPACtert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
SMILESC[C@H]1CCN1c1nc(N2CC(OCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C23H33F3N6O4/c1-15-5-6-32(15)20-27-17(23(24,25)26)11-18(28-20)31-12-16(13-31)35-14-19(33)29-7-9-30(10-8-29)21(34)36-22(2,3)4/h11,15-16H,5-10,12-14H2,1-4H3/t15-/m0/s1
InChIKeyCILLKTKTPZTFKK-HNNXBMFYSA-N
MW514.55 g/mol
LogP2.38
Rot. Bonds5

About tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate (PubChem CID 168954030) has the molecular formula C23H33F3N6O4 and a molecular weight of 514.55 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
PubChem CID168954030
Molecular FormulaC23H33F3N6O4
Molecular Weight514.55 g/mol
Exact Mass514.25
IUPAC Nametert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
SMILESC[C@H]1CCN1c1nc(N2CC(OCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C23H33F3N6O4/c1-15-5-6-32(15)20-27-17(23(24,25)26)11-18(28-20)31-12-16(13-31)35-14-19(33)29-7-9-30(10-8-29)21(34)36-22(2,3)4/h11,15-16H,5-10,12-14H2,1-4H3/t15-/m0/s1
InChIKeyCILLKTKTPZTFKK-HNNXBMFYSA-N
XLogP2.38
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate (CID 168954030) is tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate is C[C@H]1CCN1c1nc(N2CC(OCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)cc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate?
The InChIKey is CILLKTKTPZTFKK-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H33F3N6O4/c1-15-5-6-32(15)20-27-17(23(24,25)26)11-18(28-20)31-12-16(13-31)35-14-19(33)29-7-9-30(10-8-29)21(34)36-22(2,3)4/h11,15-16H,5-10,12-14H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate has a molecular weight of 514.55 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 168954030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).