methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate;[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]methanol;oxolane

C45H54F6N8O8 — CID 158648606

About methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate;[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]methanol;oxolane

methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate;[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]methanol;oxolane (PubChem CID 158648606) has the molecular formula C45H54F6N8O8 and a molecular weight of 948.96 g/mol. Its IUPAC name is methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate;[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]methanol;oxolane.

Molecular Properties

• Compound Name: methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate;[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]methanol;oxolane
• PubChem CID: 158648606
• Molecular Formula: C45H54F6N8O8
• Molecular Weight: 948.96 g/mol
• Exact Mass: 948.40
• IUPAC Name: methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate;[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]methanol;oxolane
• SMILES: C1CCOC1.CCCc1c(OCCCN(C)c2cnc(C(=O)OC)cn2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)c2cnc(CO)cn2)ccc2c(C(F)(F)F)noc12
• InChI: InChI=1S/C21H23F3N4O4.C20H23F3N4O3.C4H8O/c1-4-6-13-16(8-7-14-18(13)32-27-19(14)21(22,23)24)31-10-5-9-28(2)17-12-25-15(11-26-17)20(29)30-3;1-3-5-14-16(7-6-15-18(14)30-26-19(15)20(21,22)23)29-9-4-8-27(2)17-11-24-13(12-28)10-25-17;1-2-4-5-3-1/h7-8,11-12H,4-6,9-10H2,1-3H3;6-7,10-11,28H,3-5,8-9,12H2,1-2H3;1-4H2
• InChIKey: IBGUOKVMVBYKRN-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 184.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.96
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate;[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]methanol;oxolane?

The IUPAC name of methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate;[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]methanol;oxolane (CID 158648606) is methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate;[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]methanol;oxolane.

What is the SMILES notation for methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate;[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]methanol;oxolane?

The canonical SMILES for methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate;[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]methanol;oxolane is C1CCOC1.CCCc1c(OCCCN(C)c2cnc(C(=O)OC)cn2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)c2cnc(CO)cn2)ccc2c(C(F)(F)F)noc12.

What is the InChIKey of methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate;[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]methanol;oxolane?

The InChIKey is IBGUOKVMVBYKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4.C20H23F3N4O3.C4H8O/c1-4-6-13-16(8-7-14-18(13)32-27-19(14)21(22,23)24)31-10-5-9-28(2)17-12-25-15(11-26-17)20(29)30-3;1-3-5-14-16(7-6-15-18(14)30-26-19(15)20(21,22)23)29-9-4-8-27(2)17-11-24-13(12-28)10-25-17;1-2-4-5-3-1/h7-8,11-12H,4-6,9-10H2,1-3H3;6-7,10-11,28H,3-5,8-9,12H2,1-2H3;1-4H2.

What are the key properties of methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate;[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]methanol;oxolane?

methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate;[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]methanol;oxolane has a molecular weight of 948.96 g/mol, XLogP of 9.06, 18 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate;[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]methanol;oxolane is sourced from PubChem (CID 158648606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).