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

C20H27ClF3N5O6S — CID 168954036

IUPACtert-butyl 4-[2-[1-[5-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)COC2CN(c3nc(S(C)(=O)=O)nc(C(F)(F)F)c3Cl)C2)CC1
InChIInChI=1S/C20H27ClF3N5O6S/c1-19(2,3)35-18(31)28-7-5-27(6-8-28)13(30)11-34-12-9-29(10-12)16-14(21)15(20(22,23)24)25-17(26-16)36(4,32)33/h12H,5-11H2,1-4H3
InChIKeyCCTFENKPXRAVJB-UHFFFAOYSA-N
MW557.98 g/mol
LogP1.84
Rot. Bonds5

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

tert-butyl 4-[2-[1-[5-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate (PubChem CID 168954036) has the molecular formula C20H27ClF3N5O6S and a molecular weight of 557.98 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-[5-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[1-[5-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
PubChem CID168954036
Molecular FormulaC20H27ClF3N5O6S
Molecular Weight557.98 g/mol
Exact Mass557.13
IUPAC Nametert-butyl 4-[2-[1-[5-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)COC2CN(c3nc(S(C)(=O)=O)nc(C(F)(F)F)c3Cl)C2)CC1
InChIInChI=1S/C20H27ClF3N5O6S/c1-19(2,3)35-18(31)28-7-5-27(6-8-28)13(30)11-34-12-9-29(10-12)16-14(21)15(20(22,23)24)25-17(26-16)36(4,32)33/h12H,5-11H2,1-4H3
InChIKeyCCTFENKPXRAVJB-UHFFFAOYSA-N
XLogP1.84
TPSA122.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.98
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Tert-butyl 4-[2-[1-[5-chloro-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
CID 168954050
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-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]oxyacetyl]piperazine-1-carboxylate
CID 169973181
Tert-butyl 4-[2-[1-[5-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]oxyacetyl]piperazine-1-carboxylate
CID 169973224

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-[5-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[1-[5-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate (CID 168954036) is tert-butyl 4-[2-[1-[5-chloro-2-methylsulfonyl-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-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[1-[5-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)COC2CN(c3nc(S(C)(=O)=O)nc(C(F)(F)F)c3Cl)C2)CC1.
What is the InChIKey of tert-butyl 4-[2-[1-[5-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate?
The InChIKey is CCTFENKPXRAVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClF3N5O6S/c1-19(2,3)35-18(31)28-7-5-27(6-8-28)13(30)11-34-12-9-29(10-12)16-14(21)15(20(22,23)24)25-17(26-16)36(4,32)33/h12H,5-11H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[1-[5-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[1-[5-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate has a molecular weight of 557.98 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[1-[5-chloro-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 168954036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).