tert-butyl 4-[2-[1-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate

C23H32ClF3N6O4 — CID 168954104

IUPACtert-butyl 4-[2-[1-[5-chloro-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)c(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C23H32ClF3N6O4/c1-14-5-6-33(14)20-28-18(23(25,26)27)17(24)19(29-20)32-11-15(12-32)36-13-16(34)30-7-9-31(10-8-30)21(35)37-22(2,3)4/h14-15H,5-13H2,1-4H3/t14-/m0/s1
InChIKeyOLGVHQIRINVISU-AWEZNQCLSA-N
MW548.99 g/mol
LogP3.03
Rot. Bonds5

About tert-butyl 4-[2-[1-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[1-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate (PubChem CID 168954104) has the molecular formula C23H32ClF3N6O4 and a molecular weight of 548.99 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-[5-chloro-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-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
PubChem CID168954104
Molecular FormulaC23H32ClF3N6O4
Molecular Weight548.99 g/mol
Exact Mass548.21
IUPAC Nametert-butyl 4-[2-[1-[5-chloro-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)c(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C23H32ClF3N6O4/c1-14-5-6-33(14)20-28-18(23(25,26)27)17(24)19(29-20)32-11-15(12-32)36-13-16(34)30-7-9-31(10-8-30)21(35)37-22(2,3)4/h14-15H,5-13H2,1-4H3/t14-/m0/s1
InChIKeyOLGVHQIRINVISU-AWEZNQCLSA-N
XLogP3.03
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.99
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyacetyl]piperazine-1-carboxylate
CID 168954031
Tert-butyl 4-[2-[1-[5-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
CID 168954036
Tert-butyl 4-[2-[1-[5-chloro-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
CID 168954050
2-[1-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone
CID 168954089
2-[1-[5-Chloro-2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone
CID 168954093
4-[2-[1-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylic acid
CID 169736697
4-[2-[1-[5-Chloro-2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylic acid
CID 169736698
Tert-butyl 4-[2-[1-[5-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
CID 169973148
tert-butyl 4-[2-[1-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
CID 169973150
2-[1-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone
CID 169973151
tert-butyl 4-[2-[1-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]oxyacetyl]piperazine-1-carboxylate
CID 169973226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-[5-chloro-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-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate (CID 168954104) is tert-butyl 4-[2-[1-[5-chloro-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-[5-chloro-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-[5-chloro-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)c(Cl)c(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 4-[2-[1-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate?
The InChIKey is OLGVHQIRINVISU-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H32ClF3N6O4/c1-14-5-6-33(14)20-28-18(23(25,26)27)17(24)19(29-20)32-11-15(12-32)36-13-16(34)30-7-9-31(10-8-30)21(35)37-22(2,3)4/h14-15H,5-13H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl 4-[2-[1-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[1-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate has a molecular weight of 548.99 g/mol, XLogP of 3.03, 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-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 168954104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).