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

C63H73Cl2F9IN13O8 — CID 159211334

About acetonitrile;5-chloropyridin-2-amine;3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;deuterio(iodo)methane;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;5-chloropyridin-2-amine;3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;deuterio(iodo)methane;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 159211334) has the molecular formula C63H73Cl2F9IN13O8 and a molecular weight of 1510.16 g/mol. Its IUPAC name is acetonitrile;5-chloropyridin-2-amine;3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;deuterio(iodo)methane;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;5-chloropyridin-2-amine;3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;deuterio(iodo)methane;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: 159211334
• Molecular Formula: C63H73Cl2F9IN13O8
• Molecular Weight: 1510.16 g/mol
• Exact Mass: 1508.40
• IUPAC Name: acetonitrile;5-chloropyridin-2-amine;3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;deuterio(iodo)methane;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(Cl)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.Nc1ccc(Cl)cn1.[2H]CI
• InChI: InChI=1S/C21H22ClF3N4O3.C19H21F3N4O3.C15H19F3N2O2.C5H5ClN2.C2H3N.CH3I/c1-3-5-14-16(8-7-15-18(14)32-28-19(15)21(23,24)25)31-11-4-10-29(2)20(30)27-17-9-6-13(22)12-26-17;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;6-4-1-2-5(7)8-3-4;1-2-3;1-2/h6-9,12H,3-5,10-11H2,1-2H3,(H,26,27,30);6-8,10,12H,3-5,9,11H2,1-2H3;6-7,19H,3-5,8-9H2,1-2H3;1-3H,(H2,7,8);1H3;1H3/i;;;;;1D
• InChIKey: KQNJWFQTOSNKIN-WTMQMJMGSA-N
• XLogP: 16.83
• 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	1510.16
LogP ≤ 5	16.83
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;5-chloropyridin-2-amine;3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;deuterio(iodo)methane;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;5-chloropyridin-2-amine;3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;deuterio(iodo)methane;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 159211334) is acetonitrile;5-chloropyridin-2-amine;3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;deuterio(iodo)methane;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;5-chloropyridin-2-amine;3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;deuterio(iodo)methane;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;5-chloropyridin-2-amine;3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;deuterio(iodo)methane;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(Cl)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.Nc1ccc(Cl)cn1.[2H]CI.

What is the InChIKey of acetonitrile;5-chloropyridin-2-amine;3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;deuterio(iodo)methane;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 KQNJWFQTOSNKIN-WTMQMJMGSA-N. The full InChI is InChI=1S/C21H22ClF3N4O3.C19H21F3N4O3.C15H19F3N2O2.C5H5ClN2.C2H3N.CH3I/c1-3-5-14-16(8-7-15-18(14)32-28-19(15)21(23,24)25)31-11-4-10-29(2)20(30)27-17-9-6-13(22)12-26-17;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;6-4-1-2-5(7)8-3-4;1-2-3;1-2/h6-9,12H,3-5,10-11H2,1-2H3,(H,26,27,30);6-8,10,12H,3-5,9,11H2,1-2H3;6-7,19H,3-5,8-9H2,1-2H3;1-3H,(H2,7,8);1H3;1H3/i;;;;;1D.

What are the key properties of acetonitrile;5-chloropyridin-2-amine;3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;deuterio(iodo)methane;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;5-chloropyridin-2-amine;3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;deuterio(iodo)methane;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 1510.16 g/mol, XLogP of 16.83, 22 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;5-chloropyridin-2-amine;3-(5-chloro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;deuterio(iodo)methane;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 159211334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).