acetonitrile;N,N-diethylethanamine;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine

C50H65ClF6N10O8 — CID 157119437

About acetonitrile;N,N-diethylethanamine;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine

acetonitrile;N,N-diethylethanamine;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine (PubChem CID 157119437) has the molecular formula C50H65ClF6N10O8 and a molecular weight of 1083.57 g/mol. Its IUPAC name is acetonitrile;N,N-diethylethanamine;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine.

Molecular Properties

• Compound Name: acetonitrile;N,N-diethylethanamine;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine
• PubChem CID: 157119437
• Molecular Formula: C50H65ClF6N10O8
• Molecular Weight: 1083.57 g/mol
• Exact Mass: 1082.46
• IUPAC Name: acetonitrile;N,N-diethylethanamine;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine
• SMILES: CC#N.CCCc1c(OCCCN(C)c2ncc(C(=O)OC)cn2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCNC)ccc2c(C(F)(F)F)noc12.CCN(CC)CC.COC(=O)c1cnc(Cl)nc1
• InChI: InChI=1S/C21H23F3N4O4.C15H19F3N2O2.C6H5ClN2O2.C6H15N.C2H3N/c1-4-6-14-16(8-7-15-17(14)32-27-18(15)21(22,23)24)31-10-5-9-28(2)20-25-11-13(12-26-20)19(29)30-3;1-3-5-10-12(21-9-4-8-19-2)7-6-11-13(10)22-20-14(11)15(16,17)18;1-11-5(10)4-2-8-6(7)9-3-4;1-4-7(5-2)6-3;1-2-3/h7-8,11-12H,4-6,9-10H2,1-3H3;6-7,19H,3-5,8-9H2,1-2H3;2-3H,1H3;4-6H2,1-3H3;1H3
• InChIKey: AHUHYVBXOQBXRV-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 216.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.57
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N,N-diethylethanamine;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine?

The IUPAC name of acetonitrile;N,N-diethylethanamine;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine (CID 157119437) is acetonitrile;N,N-diethylethanamine;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine.

What is the SMILES notation for acetonitrile;N,N-diethylethanamine;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine?

The canonical SMILES for acetonitrile;N,N-diethylethanamine;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine is CC#N.CCCc1c(OCCCN(C)c2ncc(C(=O)OC)cn2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCNC)ccc2c(C(F)(F)F)noc12.CCN(CC)CC.COC(=O)c1cnc(Cl)nc1.

What is the InChIKey of acetonitrile;N,N-diethylethanamine;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine?

The InChIKey is AHUHYVBXOQBXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4.C15H19F3N2O2.C6H5ClN2O2.C6H15N.C2H3N/c1-4-6-14-16(8-7-15-17(14)32-27-18(15)21(22,23)24)31-10-5-9-28(2)20-25-11-13(12-26-20)19(29)30-3;1-3-5-10-12(21-9-4-8-19-2)7-6-11-13(10)22-20-14(11)15(16,17)18;1-11-5(10)4-2-8-6(7)9-3-4;1-4-7(5-2)6-3;1-2-3/h7-8,11-12H,4-6,9-10H2,1-3H3;6-7,19H,3-5,8-9H2,1-2H3;2-3H,1H3;4-6H2,1-3H3;1H3.

What are the key properties of acetonitrile;N,N-diethylethanamine;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine?

acetonitrile;N,N-diethylethanamine;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine has a molecular weight of 1083.57 g/mol, XLogP of 10.86, 20 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;N,N-diethylethanamine;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine is sourced from PubChem (CID 157119437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).