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

C20H29F3N4O6S — CID 58484450

IUPACpropan-2-yl 4-[5-methyl-6-[1-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(OC2CCN(C(=O)OC(C)C)CC2)ncnc1OC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C20H29F3N4O6S/c1-13(2)31-19(28)26-8-4-15(5-9-26)32-17-14(3)18(25-12-24-17)33-16-6-10-27(11-7-16)34(29,30)20(21,22)23/h12-13,15-16H,4-11H2,1-3H3
InChIKeyZXHHSMUIZJBYFN-UHFFFAOYSA-N
MW510.54 g/mol
LogP2.87
Rot. Bonds6

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

propan-2-yl 4-[5-methyl-6-[1-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 58484450) has the molecular formula C20H29F3N4O6S and a molecular weight of 510.54 g/mol. Its IUPAC name is propan-2-yl 4-[5-methyl-6-[1-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-methyl-6-[1-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID58484450
Molecular FormulaC20H29F3N4O6S
Molecular Weight510.54 g/mol
Exact Mass510.18
IUPAC Namepropan-2-yl 4-[5-methyl-6-[1-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(OC2CCN(C(=O)OC(C)C)CC2)ncnc1OC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C20H29F3N4O6S/c1-13(2)31-19(28)26-8-4-15(5-9-26)32-17-14(3)18(25-12-24-17)33-16-6-10-27(11-7-16)34(29,30)20(21,22)23/h12-13,15-16H,4-11H2,1-3H3
InChIKeyZXHHSMUIZJBYFN-UHFFFAOYSA-N
XLogP2.87
TPSA111.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Tert-butyl 4-[[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate
CID 164616327
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-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53237988
(1-Methylcyclopropyl) 9-[5-fluoro-6-[1-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53238224
(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-trifluoroethylsulfinyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 135219613
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
Propan-2-yl 4-[6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701150

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-methyl-6-[1-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-methyl-6-[1-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 58484450) is propan-2-yl 4-[5-methyl-6-[1-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-methyl-6-[1-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-methyl-6-[1-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(OC2CCN(C(=O)OC(C)C)CC2)ncnc1OC1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of propan-2-yl 4-[5-methyl-6-[1-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is ZXHHSMUIZJBYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O6S/c1-13(2)31-19(28)26-8-4-15(5-9-26)32-17-14(3)18(25-12-24-17)33-16-6-10-27(11-7-16)34(29,30)20(21,22)23/h12-13,15-16H,4-11H2,1-3H3.
What are the key properties of propan-2-yl 4-[5-methyl-6-[1-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-methyl-6-[1-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 510.54 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-methyl-6-[1-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 58484450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).