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

C21H32F3N4O4S+ — CID 162570213

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

propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfanyl)piperidin-1-ium-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 162570213) has the molecular formula C21H32F3N4O4S+ and a molecular weight of 493.57 g/mol. Its IUPAC name is propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfanyl)piperidin-1-ium-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfanyl)piperidin-1-ium-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
• PubChem CID: 162570213
• Molecular Formula: C21H32F3N4O4S+
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.21
• IUPAC Name: propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfanyl)piperidin-1-ium-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
• SMILES: Cc1c(OC2CCN(C(=O)OC(C)C)CC2)ncnc1OC1CC[NH+](SCC(F)(F)F)CC1
• InChI: 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/p+1
• InChIKey: LAXKOHBTRUVEIA-UHFFFAOYSA-O
• XLogP: 2.81
• TPSA: 78.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfanyl)piperidin-1-ium-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-1-ium-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 162570213) is propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfanyl)piperidin-1-ium-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-1-ium-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-1-ium-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(OC2CCN(C(=O)OC(C)C)CC2)ncnc1OC1CC[NH+](SCC(F)(F)F)CC1.

What is the InChIKey of propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfanyl)piperidin-1-ium-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?

The InChIKey is LAXKOHBTRUVEIA-UHFFFAOYSA-O. 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/p+1.

What are the key properties of propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfanyl)piperidin-1-ium-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?

propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfanyl)piperidin-1-ium-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 493.57 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 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-trifluoroethylsulfanyl)piperidin-1-ium-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 162570213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).