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

C21H31F3N4O6S — CID 46701214

IUPACpropan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(OC2CCN(C(=O)OC(C)C)CC2)ncnc1OC1CCN(S(=O)(=O)CC(F)(F)F)CC1
InChIInChI=1S/C21H31F3N4O6S/c1-14(2)32-20(29)27-8-4-16(5-9-27)33-18-15(3)19(26-13-25-18)34-17-6-10-28(11-7-17)35(30,31)12-21(22,23)24/h13-14,16-17H,4-12H2,1-3H3
InChIKeyNXSOCLAADRNPHU-UHFFFAOYSA-N
MW524.56 g/mol
LogP2.91
Rot. Bonds7

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

propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 46701214) has the molecular formula C21H31F3N4O6S and a molecular weight of 524.56 g/mol. Its IUPAC name is propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID46701214
Molecular FormulaC21H31F3N4O6S
Molecular Weight524.56 g/mol
Exact Mass524.19
IUPAC Namepropan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(OC2CCN(C(=O)OC(C)C)CC2)ncnc1OC1CCN(S(=O)(=O)CC(F)(F)F)CC1
InChIInChI=1S/C21H31F3N4O6S/c1-14(2)32-20(29)27-8-4-16(5-9-27)33-18-15(3)19(26-13-25-18)34-17-6-10-28(11-7-17)35(30,31)12-21(22,23)24/h13-14,16-17H,4-12H2,1-3H3
InChIKeyNXSOCLAADRNPHU-UHFFFAOYSA-N
XLogP2.91
TPSA111.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 46701214) is propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfonyl)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-trifluoroethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(OC2CCN(C(=O)OC(C)C)CC2)ncnc1OC1CCN(S(=O)(=O)CC(F)(F)F)CC1.
What is the InChIKey of propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is NXSOCLAADRNPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O6S/c1-14(2)32-20(29)27-8-4-16(5-9-27)33-18-15(3)19(26-13-25-18)34-17-6-10-28(11-7-17)35(30,31)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-trifluoroethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 524.56 g/mol, XLogP of 2.91, 7 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-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 46701214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).