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

C20H27ClF3N5O4S — CID 168954050

IUPACtert-butyl 4-[2-[1-[5-chloro-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
SMILESCSc1nc(N2CC(OCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)c(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C20H27ClF3N5O4S/c1-19(2,3)33-18(31)28-7-5-27(6-8-28)13(30)11-32-12-9-29(10-12)16-14(21)15(20(22,23)24)25-17(26-16)34-4/h12H,5-11H2,1-4H3
InChIKeyIVDWJYXSMYZPAC-UHFFFAOYSA-N
MW525.98 g/mol
LogP3.16
Rot. Bonds5

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

tert-butyl 4-[2-[1-[5-chloro-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate (PubChem CID 168954050) has the molecular formula C20H27ClF3N5O4S and a molecular weight of 525.98 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-[5-chloro-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[1-[5-chloro-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
PubChem CID168954050
Molecular FormulaC20H27ClF3N5O4S
Molecular Weight525.98 g/mol
Exact Mass525.14
IUPAC Nametert-butyl 4-[2-[1-[5-chloro-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
SMILESCSc1nc(N2CC(OCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)c(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C20H27ClF3N5O4S/c1-19(2,3)33-18(31)28-7-5-27(6-8-28)13(30)11-32-12-9-29(10-12)16-14(21)15(20(22,23)24)25-17(26-16)34-4/h12H,5-11H2,1-4H3
InChIKeyIVDWJYXSMYZPAC-UHFFFAOYSA-N
XLogP3.16
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.98
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-[1-[5-chloro-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-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-[1-[5-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
CID 168954036
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
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
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-[3-[[1-[5-chloro-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxymethyl]oxiran-2-yl]piperazine-1-carboxylate
CID 169972576
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-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
CID 169973149
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
Tert-butyl 4-[2-[1-[5-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]oxyacetyl]piperazine-1-carboxylate
CID 169973225

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-[5-chloro-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[1-[5-chloro-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate (CID 168954050) is tert-butyl 4-[2-[1-[5-chloro-2-methylsulfanyl-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-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[1-[5-chloro-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate is CSc1nc(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-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate?
The InChIKey is IVDWJYXSMYZPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClF3N5O4S/c1-19(2,3)33-18(31)28-7-5-27(6-8-28)13(30)11-32-12-9-29(10-12)16-14(21)15(20(22,23)24)25-17(26-16)34-4/h12H,5-11H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[1-[5-chloro-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[1-[5-chloro-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate has a molecular weight of 525.98 g/mol, XLogP of 3.16, 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-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 168954050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).