propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfinyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate

C21H31F3N4O5S — CID 135219613

IUPACpropan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfinyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(OC2CCN(C(=O)OC(C)C)CC2)ncnc1OC1CCN(S(=O)CC(F)(F)F)CC1
InChIInChI=1S/C21H31F3N4O5S/c1-14(2)31-20(29)27-8-4-16(5-9-27)32-18-15(3)19(26-13-25-18)33-17-6-10-28(11-7-17)34(30)12-21(22,23)24/h13-14,16-17H,4-12H2,1-3H3
InChIKeyBJVQRBNFLPKTON-UHFFFAOYSA-N
MW508.56 g/mol
LogP3.24
Rot. Bonds7

About propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfinyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfinyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 135219613) has the molecular formula C21H31F3N4O5S and a molecular weight of 508.56 g/mol. Its IUPAC name is propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfinyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfinyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID135219613
Molecular FormulaC21H31F3N4O5S
Molecular Weight508.56 g/mol
Exact Mass508.20
IUPAC Namepropan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfinyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(OC2CCN(C(=O)OC(C)C)CC2)ncnc1OC1CCN(S(=O)CC(F)(F)F)CC1
InChIInChI=1S/C21H31F3N4O5S/c1-14(2)31-20(29)27-8-4-16(5-9-27)32-18-15(3)19(26-13-25-18)33-17-6-10-28(11-7-17)34(30)12-21(22,23)24/h13-14,16-17H,4-12H2,1-3H3
InChIKeyBJVQRBNFLPKTON-UHFFFAOYSA-N
XLogP3.24
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701214
(1-Methylcyclopropyl) 9-[5-fluoro-6-(1-propylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53237762
(1-Methylcyclopropyl) 9-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53237986
(1-Methylcyclopropyl) 9-[5-fluoro-6-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53237989
(1-Methylcyclopropyl) 9-[5-fluoro-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53238223
Propan-2-yl 4-[5-methyl-6-[1-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58484450
(1-Methylcyclopropyl) 9-[6-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 122447862
Propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfanyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 135219627
Propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfanyl)piperidin-1-ium-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 162570213
Propan-2-yl 4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46236239
Propan-2-yl 4-[5-methyl-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701148
Propan-2-yl 4-[5-methyl-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701149

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfinyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfinyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 135219613) is propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfinyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfinyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfinyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(OC2CCN(C(=O)OC(C)C)CC2)ncnc1OC1CCN(S(=O)CC(F)(F)F)CC1.
What is the InChIKey of propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfinyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is BJVQRBNFLPKTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O5S/c1-14(2)31-20(29)27-8-4-16(5-9-27)32-18-15(3)19(26-13-25-18)33-17-6-10-28(11-7-17)34(30)12-21(22,23)24/h13-14,16-17H,4-12H2,1-3H3.
What are the key properties of propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfinyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfinyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 508.56 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfinyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 135219613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).