5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine;[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]methanol

C41H45F6N9O5 — CID 158977555

About 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine;[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]methanol

5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine;[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]methanol (PubChem CID 158977555) has the molecular formula C41H45F6N9O5 and a molecular weight of 857.86 g/mol. Its IUPAC name is 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine;[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]methanol.

Molecular Properties

• Compound Name: 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine;[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]methanol
• PubChem CID: 158977555
• Molecular Formula: C41H45F6N9O5
• Molecular Weight: 857.86 g/mol
• Exact Mass: 857.34
• IUPAC Name: 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine;[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]methanol
• SMILES: CCCc1c(OCCCN(C)c2cnc(CO)cn2)ccc2c(C(F)(F)F)noc12.[C-]#[N+]Cc1cnc(N(C)CCCOc2ccc3c(C(F)(F)F)noc3c2CCC)cn1
• InChI: InChI=1S/C21H22F3N5O2.C20H23F3N4O3/c1-4-6-15-17(8-7-16-19(15)31-28-20(16)21(22,23)24)30-10-5-9-29(3)18-13-26-14(11-25-2)12-27-18;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/h7-8,12-13H,4-6,9-11H2,1,3H3;6-7,10-11,28H,3-5,8-9,12H2,1-2H3
• InChIKey: JOOUAVAETYEROD-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 153.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.86
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine;[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]methanol (CID 158977555) is 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine;[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]methanol.

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

The canonical SMILES for 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine;[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]methanol is CCCc1c(OCCCN(C)c2cnc(CO)cn2)ccc2c(C(F)(F)F)noc12.[C-]#[N+]Cc1cnc(N(C)CCCOc2ccc3c(C(F)(F)F)noc3c2CCC)cn1.

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

The InChIKey is JOOUAVAETYEROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2.C20H23F3N4O3/c1-4-6-15-17(8-7-16-19(15)31-28-20(16)21(22,23)24)30-10-5-9-29(3)18-13-26-14(11-25-2)12-27-18;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/h7-8,12-13H,4-6,9-11H2,1,3H3;6-7,10-11,28H,3-5,8-9,12H2,1-2H3.

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

5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine;[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]methanol has a molecular weight of 857.86 g/mol, XLogP of 8.90, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine;[5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazin-2-yl]methanol is sourced from PubChem (CID 158977555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).