tert-butyl 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate

C23H27F5N4O3S — CID 140688909

IUPACtert-butyl 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate
SMILESCSc1ncc(C(F)(F)COc2cccc(C(F)(F)F)n2)c(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C23H27F5N4O3S/c1-21(2,3)35-20(33)32-10-8-14(9-11-32)18-15(12-29-19(31-18)36-4)22(24,25)13-34-17-7-5-6-16(30-17)23(26,27)28/h5-7,12,14H,8-11,13H2,1-4H3
InChIKeyJXDQQQXLOCHASI-UHFFFAOYSA-N
MW534.55 g/mol
LogP5.90
Rot. Bonds6

About tert-butyl 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 140688909) has the molecular formula C23H27F5N4O3S and a molecular weight of 534.55 g/mol. Its IUPAC name is tert-butyl 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate
PubChem CID140688909
Molecular FormulaC23H27F5N4O3S
Molecular Weight534.55 g/mol
Exact Mass534.17
IUPAC Nametert-butyl 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate
SMILESCSc1ncc(C(F)(F)COc2cccc(C(F)(F)F)n2)c(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C23H27F5N4O3S/c1-21(2,3)35-20(33)32-10-8-14(9-11-32)18-15(12-29-19(31-18)36-4)22(24,25)13-34-17-7-5-6-16(30-17)23(26,27)28/h5-7,12,14H,8-11,13H2,1-4H3
InChIKeyJXDQQQXLOCHASI-UHFFFAOYSA-N
XLogP5.90
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.55
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid
CID 118377867
tert-butyl 4-[5-[2-hydroxy-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
CID 140688872
4-[2-amino-5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 118378186
tert-butyl 4-(6-ethoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170079671
tert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate
CID 21036756
tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24958508
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4-[4-(2-methylsulfanylpyrimidine-5-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 70375482
tert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 155733544
tert-butyl 3-hydroxy-4-(2-methylsulfanylpyrimidin-5-yl)piperidine-1-carboxylate
CID 90761230

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate (CID 140688909) is tert-butyl 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate is CSc1ncc(C(F)(F)COc2cccc(C(F)(F)F)n2)c(C2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate?
The InChIKey is JXDQQQXLOCHASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F5N4O3S/c1-21(2,3)35-20(33)32-10-8-14(9-11-32)18-15(12-29-19(31-18)36-4)22(24,25)13-34-17-7-5-6-16(30-17)23(26,27)28/h5-7,12,14H,8-11,13H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 534.55 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 140688909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).