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

C21H31F3N4O4S — CID 135219627

IUPACpropan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfanyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(OC2CCN(SCC(F)(F)F)CC2)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C21H31F3N4O4S/c1-14(2)30-20(29)27-8-4-16(5-9-27)31-18-15(3)19(26-13-25-18)32-17-6-10-28(11-7-17)33-12-21(22,23)24/h13-14,16-17H,4-12H2,1-3H3
InChIKeyLAXKOHBTRUVEIA-UHFFFAOYSA-N
MW492.56 g/mol
LogP4.23
Rot. Bonds7

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

propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfanyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 135219627) has the molecular formula C21H31F3N4O4S and a molecular weight of 492.56 g/mol. Its IUPAC name is propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfanyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfanyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID135219627
Molecular FormulaC21H31F3N4O4S
Molecular Weight492.56 g/mol
Exact Mass492.20
IUPAC Namepropan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfanyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(OC2CCN(SCC(F)(F)F)CC2)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C21H31F3N4O4S/c1-14(2)30-20(29)27-8-4-16(5-9-27)31-18-15(3)19(26-13-25-18)32-17-6-10-28(11-7-17)33-12-21(22,23)24/h13-14,16-17H,4-12H2,1-3H3
InChIKeyLAXKOHBTRUVEIA-UHFFFAOYSA-N
XLogP4.23
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfanyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfanyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 135219627) is propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfanyl)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-trifluoroethylsulfanyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfanyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(OC2CCN(SCC(F)(F)F)CC2)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfanyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is LAXKOHBTRUVEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O4S/c1-14(2)30-20(29)27-8-4-16(5-9-27)31-18-15(3)19(26-13-25-18)32-17-6-10-28(11-7-17)33-12-21(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-trifluoroethylsulfanyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfanyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 492.56 g/mol, XLogP of 4.23, 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-trifluoroethylsulfanyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 135219627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).