acetonitrile;deuterio(iodo)methane;1-methyl-3-(3-methyl-1,2-oxazol-5-yl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;3-methyl-1,2-oxazol-5-amine;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

C61H75F9IN13O10 — CID 161331996

About acetonitrile;deuterio(iodo)methane;1-methyl-3-(3-methyl-1,2-oxazol-5-yl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;3-methyl-1,2-oxazol-5-amine;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;1-methyl-3-(3-methyl-1,2-oxazol-5-yl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;3-methyl-1,2-oxazol-5-amine;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 161331996) has the molecular formula C61H75F9IN13O10 and a molecular weight of 1449.24 g/mol. Its IUPAC name is acetonitrile;deuterio(iodo)methane;1-methyl-3-(3-methyl-1,2-oxazol-5-yl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;3-methyl-1,2-oxazol-5-amine;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;1-methyl-3-(3-methyl-1,2-oxazol-5-yl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;3-methyl-1,2-oxazol-5-amine;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: 161331996
• Molecular Formula: C61H75F9IN13O10
• Molecular Weight: 1449.24 g/mol
• Exact Mass: 1448.47
• IUPAC Name: acetonitrile;deuterio(iodo)methane;1-methyl-3-(3-methyl-1,2-oxazol-5-yl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;3-methyl-1,2-oxazol-5-amine;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)no2)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(N)on1.[2H]CI
• InChI: InChI=1S/C20H23F3N4O4.C19H21F3N4O3.C15H19F3N2O2.C4H6N2O.C2H3N.CH3I/c1-4-6-13-15(8-7-14-17(13)31-26-18(14)20(21,22)23)29-10-5-9-27(3)19(28)24-16-11-12(2)25-30-16;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;1-3-2-4(5)7-6-3;1-2-3;1-2/h7-8,11H,4-6,9-10H2,1-3H3,(H,24,28);6-8,10,12H,3-5,9,11H2,1-2H3;6-7,19H,3-5,8-9H2,1-2H3;2H,5H2,1H3;1H3;1H3/i;;;;;1D
• InChIKey: VLNQDIGIERKJBO-WTMQMJMGSA-N
• XLogP: 15.33
• TPSA: 290.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1449.24
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

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-(3-methyl-1,2-oxazol-5-yl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;3-methyl-1,2-oxazol-5-amine;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;1-methyl-3-(3-methyl-1,2-oxazol-5-yl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;3-methyl-1,2-oxazol-5-amine;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 161331996) is acetonitrile;deuterio(iodo)methane;1-methyl-3-(3-methyl-1,2-oxazol-5-yl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;3-methyl-1,2-oxazol-5-amine;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;1-methyl-3-(3-methyl-1,2-oxazol-5-yl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;3-methyl-1,2-oxazol-5-amine;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;1-methyl-3-(3-methyl-1,2-oxazol-5-yl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;3-methyl-1,2-oxazol-5-amine;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)no2)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(N)on1.[2H]CI.

What is the InChIKey of acetonitrile;deuterio(iodo)methane;1-methyl-3-(3-methyl-1,2-oxazol-5-yl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;3-methyl-1,2-oxazol-5-amine;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 VLNQDIGIERKJBO-WTMQMJMGSA-N. The full InChI is InChI=1S/C20H23F3N4O4.C19H21F3N4O3.C15H19F3N2O2.C4H6N2O.C2H3N.CH3I/c1-4-6-13-15(8-7-14-17(13)31-26-18(14)20(21,22)23)29-10-5-9-27(3)19(28)24-16-11-12(2)25-30-16;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;1-3-2-4(5)7-6-3;1-2-3;1-2/h7-8,11H,4-6,9-10H2,1-3H3,(H,24,28);6-8,10,12H,3-5,9,11H2,1-2H3;6-7,19H,3-5,8-9H2,1-2H3;2H,5H2,1H3;1H3;1H3/i;;;;;1D.

What are the key properties of acetonitrile;deuterio(iodo)methane;1-methyl-3-(3-methyl-1,2-oxazol-5-yl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;3-methyl-1,2-oxazol-5-amine;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;1-methyl-3-(3-methyl-1,2-oxazol-5-yl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;3-methyl-1,2-oxazol-5-amine;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 1449.24 g/mol, XLogP of 15.33, 22 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;deuterio(iodo)methane;1-methyl-3-(3-methyl-1,2-oxazol-5-yl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;3-methyl-1,2-oxazol-5-amine;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 161331996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).