Acetonitrile;deuterio(iodo)methane;1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;5-methylpyridin-2-amine

C₆₅H₇₉F₉IN₁₃O₈ — CID 159871281

About Acetonitrile;deuterio(iodo)methane;1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;5-methylpyridin-2-amine

Acetonitrile;deuterio(iodo)methane;1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;5-methylpyridin-2-amine (PubChem CID 159871281) has the molecular formula C₆₅H₇₉F₉IN₁₃O₈ and a molecular weight of 1469.32 g/mol. Its IUPAC name is acetonitrile;deuterio(iodo)methane;1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;5-methylpyridin-2-amine.

Molecular Properties

• Compound Name: Acetonitrile;deuterio(iodo)methane;1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;5-methylpyridin-2-amine
• PubChem CID: 159871281
• Molecular Formula: C₆₅H₇₉F₉IN₁₃O₈
• Molecular Weight: 1469.32 g/mol
• Exact Mass: 1468.51
• IUPAC Name: acetonitrile;deuterio(iodo)methane;1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;5-methylpyridin-2-amine
• SMILES: CC#N.CCCc1c(OCCCN(C)C(=O)Nc2ccc(C)cn2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)C(=O)n2ccnc2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCNC)ccc2c(C(F)(F)F)noc12.Cc1ccc(N)nc1.[2H]CI
• InChI: InChI=1S/C22H25F3N4O3.C19H21F3N4O3.C15H19F3N2O2.C6H8N2.C2H3N.CH3I/c1-4-6-15-17(9-8-16-19(15)32-28-20(16)22(23,24)25)31-12-5-11-29(3)21(30)27-18-10-7-14(2)13-26-18;1-3-5-13-15(7-6-14-16(13)29-24-17(14)19(20,21)22)28-11-4-9-25(2)18(27)26-10-8-23-12-26;1-3-5-10-12(21-9-4-8-19-2)7-6-11-13(10)22-20-14(11)15(16,17)18;1-5-2-3-6(7)8-4-5;1-2-3;1-2/h7-10,13H,4-6,11-12H2,1-3H3,(H,26,27,30);6-8,10,12H,3-5,9,11H2,1-2H3;6-7,19H,3-5,8-9H2,1-2H3;2-4H,1H3,(H2,7,8);1H3;1H3/i;;;;;1D
• InChIKey: NSJKSSNTAWEWIV-WTMQMJMGSA-N
• XLogP: 16.14
• TPSA: 263.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1469.32
LogP ≤ 5	16.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Acetonitrile;deuterio(iodo)methane;1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;5-methylpyridin-2-amine?

The IUPAC name of Acetonitrile;deuterio(iodo)methane;1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;5-methylpyridin-2-amine (CID 159871281) is acetonitrile;deuterio(iodo)methane;1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;5-methylpyridin-2-amine.

What is the SMILES notation for Acetonitrile;deuterio(iodo)methane;1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;5-methylpyridin-2-amine?

The canonical SMILES for Acetonitrile;deuterio(iodo)methane;1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;5-methylpyridin-2-amine is CC#N.CCCc1c(OCCCN(C)C(=O)Nc2ccc(C)cn2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)C(=O)n2ccnc2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCNC)ccc2c(C(F)(F)F)noc12.Cc1ccc(N)nc1.[2H]CI.

What is the InChIKey of Acetonitrile;deuterio(iodo)methane;1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;5-methylpyridin-2-amine?

The InChIKey is NSJKSSNTAWEWIV-WTMQMJMGSA-N. The full InChI is InChI=1S/C22H25F3N4O3.C19H21F3N4O3.C15H19F3N2O2.C6H8N2.C2H3N.CH3I/c1-4-6-15-17(9-8-16-19(15)32-28-20(16)22(23,24)25)31-12-5-11-29(3)21(30)27-18-10-7-14(2)13-26-18;1-3-5-13-15(7-6-14-16(13)29-24-17(14)19(20,21)22)28-11-4-9-25(2)18(27)26-10-8-23-12-26;1-3-5-10-12(21-9-4-8-19-2)7-6-11-13(10)22-20-14(11)15(16,17)18;1-5-2-3-6(7)8-4-5;1-2-3;1-2/h7-10,13H,4-6,11-12H2,1-3H3,(H,26,27,30);6-8,10,12H,3-5,9,11H2,1-2H3;6-7,19H,3-5,8-9H2,1-2H3;2-4H,1H3,(H2,7,8);1H3;1H3/i;;;;;1D.

What are the key properties of Acetonitrile;deuterio(iodo)methane;1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;5-methylpyridin-2-amine?

Acetonitrile;deuterio(iodo)methane;1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;5-methylpyridin-2-amine has a molecular weight of 1469.32 g/mol, XLogP of 16.14, 22 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for Acetonitrile;deuterio(iodo)methane;1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;5-methylpyridin-2-amine is sourced from PubChem (CID 159871281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159871281 — identifiers, structure, computed properties (public domain)

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