acetonitrile;deuterio(iodo)methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate;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

C67H79F9IN13O12 — CID 158737780

About acetonitrile;deuterio(iodo)methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate;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

acetonitrile;deuterio(iodo)methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate;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 (PubChem CID 158737780) has the molecular formula C67H79F9IN13O12 and a molecular weight of 1557.34 g/mol. Its IUPAC name is acetonitrile;deuterio(iodo)methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate;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.

Molecular Properties

• Compound Name: acetonitrile;deuterio(iodo)methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate;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
• PubChem CID: 158737780
• Molecular Formula: C67H79F9IN13O12
• Molecular Weight: 1557.34 g/mol
• Exact Mass: 1556.49
• IUPAC Name: acetonitrile;deuterio(iodo)methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate;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
• SMILES: CC#N.CCCc1c(OCCCN(C)C(=O)Nc2ccc(C(=O)OC)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.COC(=O)c1ccc(N)nc1.[2H]CI
• InChI: InChI=1S/C23H25F3N4O5.C19H21F3N4O3.C15H19F3N2O2.C7H8N2O2.C2H3N.CH3I/c1-4-6-15-17(9-8-16-19(15)35-29-20(16)23(24,25)26)34-12-5-11-30(2)22(32)28-18-10-7-14(13-27-18)21(31)33-3;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;1-11-7(10)5-2-3-6(8)9-4-5;1-2-3;1-2/h7-10,13H,4-6,11-12H2,1-3H3,(H,27,28,32);6-8,10,12H,3-5,9,11H2,1-2H3;6-7,19H,3-5,8-9H2,1-2H3;2-4H,1H3,(H2,8,9);1H3;1H3/i;;;;;1D
• InChIKey: ILWYTVMVWBFDKA-WTMQMJMGSA-N
• XLogP: 15.10
• TPSA: 316.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1557.34
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

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;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate;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?

The IUPAC name of acetonitrile;deuterio(iodo)methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate;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 (CID 158737780) is acetonitrile;deuterio(iodo)methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate;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.

What is the SMILES notation for acetonitrile;deuterio(iodo)methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate;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?

The canonical SMILES for acetonitrile;deuterio(iodo)methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate;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 is CC#N.CCCc1c(OCCCN(C)C(=O)Nc2ccc(C(=O)OC)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.COC(=O)c1ccc(N)nc1.[2H]CI.

What is the InChIKey of acetonitrile;deuterio(iodo)methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate;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?

The InChIKey is ILWYTVMVWBFDKA-WTMQMJMGSA-N. The full InChI is InChI=1S/C23H25F3N4O5.C19H21F3N4O3.C15H19F3N2O2.C7H8N2O2.C2H3N.CH3I/c1-4-6-15-17(9-8-16-19(15)35-29-20(16)23(24,25)26)34-12-5-11-30(2)22(32)28-18-10-7-14(13-27-18)21(31)33-3;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;1-11-7(10)5-2-3-6(8)9-4-5;1-2-3;1-2/h7-10,13H,4-6,11-12H2,1-3H3,(H,27,28,32);6-8,10,12H,3-5,9,11H2,1-2H3;6-7,19H,3-5,8-9H2,1-2H3;2-4H,1H3,(H2,8,9);1H3;1H3/i;;;;;1D.

What are the key properties of acetonitrile;deuterio(iodo)methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate;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?

acetonitrile;deuterio(iodo)methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate;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 has a molecular weight of 1557.34 g/mol, XLogP of 15.10, 24 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;deuterio(iodo)methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate;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 is sourced from PubChem (CID 158737780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).