acetonitrile;deuterio(iodo)methane;4,6-dimethylpyridin-2-amine;3-(4,6-dimethyl-2-pyridinyl)-1-methyl-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

C67H83F9IN13O8 — CID 160793731

About acetonitrile;deuterio(iodo)methane;4,6-dimethylpyridin-2-amine;3-(4,6-dimethyl-2-pyridinyl)-1-methyl-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

acetonitrile;deuterio(iodo)methane;4,6-dimethylpyridin-2-amine;3-(4,6-dimethyl-2-pyridinyl)-1-methyl-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 (PubChem CID 160793731) has the molecular formula C67H83F9IN13O8 and a molecular weight of 1497.38 g/mol. Its IUPAC name is acetonitrile;deuterio(iodo)methane;4,6-dimethylpyridin-2-amine;3-(4,6-dimethyl-2-pyridinyl)-1-methyl-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.

Molecular Properties

• Compound Name: acetonitrile;deuterio(iodo)methane;4,6-dimethylpyridin-2-amine;3-(4,6-dimethyl-2-pyridinyl)-1-methyl-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
• PubChem CID: 160793731
• Molecular Formula: C67H83F9IN13O8
• Molecular Weight: 1497.38 g/mol
• Exact Mass: 1496.55
• IUPAC Name: acetonitrile;deuterio(iodo)methane;4,6-dimethylpyridin-2-amine;3-(4,6-dimethyl-2-pyridinyl)-1-methyl-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
• SMILES: CC#N.CCCc1c(OCCCN(C)C(=O)Nc2cc(C)cc(C)n2)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.Cc1cc(C)nc(N)c1.[2H]CI
• InChI: InChI=1S/C23H27F3N4O3.C19H21F3N4O3.C15H19F3N2O2.C7H10N2.C2H3N.CH3I/c1-5-7-16-18(9-8-17-20(16)33-29-21(17)23(24,25)26)32-11-6-10-30(4)22(31)28-19-13-14(2)12-15(3)27-19;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;1-5-3-6(2)9-7(8)4-5;1-2-3;1-2/h8-9,12-13H,5-7,10-11H2,1-4H3,(H,27,28,31);6-8,10,12H,3-5,9,11H2,1-2H3;6-7,19H,3-5,8-9H2,1-2H3;3-4H,1-2H3,(H2,8,9);1H3;1H3/i;;;;;1D
• InChIKey: SCDVHKPDBUAUMZ-WTMQMJMGSA-N
• XLogP: 16.76
• TPSA: 263.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1497.38
LogP ≤ 5	16.76
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;4,6-dimethylpyridin-2-amine;3-(4,6-dimethyl-2-pyridinyl)-1-methyl-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?

The IUPAC name of acetonitrile;deuterio(iodo)methane;4,6-dimethylpyridin-2-amine;3-(4,6-dimethyl-2-pyridinyl)-1-methyl-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 (CID 160793731) is acetonitrile;deuterio(iodo)methane;4,6-dimethylpyridin-2-amine;3-(4,6-dimethyl-2-pyridinyl)-1-methyl-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.

What is the SMILES notation for acetonitrile;deuterio(iodo)methane;4,6-dimethylpyridin-2-amine;3-(4,6-dimethyl-2-pyridinyl)-1-methyl-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?

The canonical SMILES for acetonitrile;deuterio(iodo)methane;4,6-dimethylpyridin-2-amine;3-(4,6-dimethyl-2-pyridinyl)-1-methyl-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 is CC#N.CCCc1c(OCCCN(C)C(=O)Nc2cc(C)cc(C)n2)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.Cc1cc(C)nc(N)c1.[2H]CI.

What is the InChIKey of acetonitrile;deuterio(iodo)methane;4,6-dimethylpyridin-2-amine;3-(4,6-dimethyl-2-pyridinyl)-1-methyl-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?

The InChIKey is SCDVHKPDBUAUMZ-WTMQMJMGSA-N. The full InChI is InChI=1S/C23H27F3N4O3.C19H21F3N4O3.C15H19F3N2O2.C7H10N2.C2H3N.CH3I/c1-5-7-16-18(9-8-17-20(16)33-29-21(17)23(24,25)26)32-11-6-10-30(4)22(31)28-19-13-14(2)12-15(3)27-19;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;1-5-3-6(2)9-7(8)4-5;1-2-3;1-2/h8-9,12-13H,5-7,10-11H2,1-4H3,(H,27,28,31);6-8,10,12H,3-5,9,11H2,1-2H3;6-7,19H,3-5,8-9H2,1-2H3;3-4H,1-2H3,(H2,8,9);1H3;1H3/i;;;;;1D.

What are the key properties of acetonitrile;deuterio(iodo)methane;4,6-dimethylpyridin-2-amine;3-(4,6-dimethyl-2-pyridinyl)-1-methyl-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?

acetonitrile;deuterio(iodo)methane;4,6-dimethylpyridin-2-amine;3-(4,6-dimethyl-2-pyridinyl)-1-methyl-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 has a molecular weight of 1497.38 g/mol, XLogP of 16.76, 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;4,6-dimethylpyridin-2-amine;3-(4,6-dimethyl-2-pyridinyl)-1-methyl-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 is sourced from PubChem (CID 160793731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).