1-[2-amino-1-(oxan-4-yl)benzimidazol-5-yl]ethanone;bis(carbon dioxide);4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid

C96H99F9N18O20 — CID 164996653

About 1-[2-amino-1-(oxan-4-yl)benzimidazol-5-yl]ethanone;bis(carbon dioxide);4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid

1-[2-amino-1-(oxan-4-yl)benzimidazol-5-yl]ethanone;bis(carbon dioxide);4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid (PubChem CID 164996653) has the molecular formula C96H99F9N18O20 and a molecular weight of 1995.94 g/mol. Its IUPAC name is 1-[2-amino-1-(oxan-4-yl)benzimidazol-5-yl]ethanone;bis(carbon dioxide);4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-amino-1-(oxan-4-yl)benzimidazol-5-yl]ethanone;bis(carbon dioxide);4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid
• PubChem CID: 164996653
• Molecular Formula: C96H99F9N18O20
• Molecular Weight: 1995.94 g/mol
• Exact Mass: 1994.71
• IUPAC Name: 1-[2-amino-1-(oxan-4-yl)benzimidazol-5-yl]ethanone;bis(carbon dioxide);4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid
• SMILES: CC(=O)c1ccc2c(c1)nc(N)n2C1CCOCC1.CCc1ccc(NC2CCOCC2)c(N)c1.CCc1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2C1CCOCC1.COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2C1CCOCC1.O=C(O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2C1CCOCC1.O=C=O.O=C=O
• InChI: InChI=1S/C24H24F3N5O5.C22H21F3N4O3.C21H17F3N4O5.C14H17N3O2.C13H20N2O.2CO2/c1-34-11-8-28-21(33)14-2-5-19-18(12-14)29-22(32(19)15-6-9-35-10-7-15)31-23-30-17-4-3-16(13-20(17)36-23)37-24(25,26)27;1-2-13-3-6-18-17(11-13)26-20(29(18)14-7-9-30-10-8-14)28-21-27-16-5-4-15(12-19(16)31-21)32-22(23,24)25;22-21(23,24)33-13-2-3-14-17(10-13)32-20(26-14)27-19-25-15-9-11(18(29)30)1-4-16(15)28(19)12-5-7-31-8-6-12;1-9(18)10-2-3-13-12(8-10)16-14(15)17(13)11-4-6-19-7-5-11;1-2-10-3-4-13(12(14)9-10)15-11-5-7-16-8-6-11;2*2-1-3/h2-5,12-13,15H,6-11H2,1H3,(H,28,33)(H,29,30,31);3-6,11-12,14H,2,7-10H2,1H3,(H,26,27,28);1-4,9-10,12H,5-8H2,(H,29,30)(H,25,26,27);2-3,8,11H,4-7H2,1H3,(H2,15,16);3-4,9,11,15H,2,5-8,14H2,1H3
• InChIKey: HQMQKCCGNXHJPB-UHFFFAOYSA-N
• XLogP: 18.58
• TPSA: 484.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 23
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1995.94
LogP ≤ 5	18.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(oxan-4-yl)benzimidazol-5-yl]ethanone;bis(carbon dioxide);4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?

The IUPAC name of 1-[2-amino-1-(oxan-4-yl)benzimidazol-5-yl]ethanone;bis(carbon dioxide);4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid (CID 164996653) is 1-[2-amino-1-(oxan-4-yl)benzimidazol-5-yl]ethanone;bis(carbon dioxide);4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 1-[2-amino-1-(oxan-4-yl)benzimidazol-5-yl]ethanone;bis(carbon dioxide);4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?

The canonical SMILES for 1-[2-amino-1-(oxan-4-yl)benzimidazol-5-yl]ethanone;bis(carbon dioxide);4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid is CC(=O)c1ccc2c(c1)nc(N)n2C1CCOCC1.CCc1ccc(NC2CCOCC2)c(N)c1.CCc1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2C1CCOCC1.COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2C1CCOCC1.O=C(O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2C1CCOCC1.O=C=O.O=C=O.

What is the InChIKey of 1-[2-amino-1-(oxan-4-yl)benzimidazol-5-yl]ethanone;bis(carbon dioxide);4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?

The InChIKey is HQMQKCCGNXHJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O5.C22H21F3N4O3.C21H17F3N4O5.C14H17N3O2.C13H20N2O.2CO2/c1-34-11-8-28-21(33)14-2-5-19-18(12-14)29-22(32(19)15-6-9-35-10-7-15)31-23-30-17-4-3-16(13-20(17)36-23)37-24(25,26)27;1-2-13-3-6-18-17(11-13)26-20(29(18)14-7-9-30-10-8-14)28-21-27-16-5-4-15(12-19(16)31-21)32-22(23,24)25;22-21(23,24)33-13-2-3-14-17(10-13)32-20(26-14)27-19-25-15-9-11(18(29)30)1-4-16(15)28(19)12-5-7-31-8-6-12;1-9(18)10-2-3-13-12(8-10)16-14(15)17(13)11-4-6-19-7-5-11;1-2-10-3-4-13(12(14)9-10)15-11-5-7-16-8-6-11;2*2-1-3/h2-5,12-13,15H,6-11H2,1H3,(H,28,33)(H,29,30,31);3-6,11-12,14H,2,7-10H2,1H3,(H,26,27,28);1-4,9-10,12H,5-8H2,(H,29,30)(H,25,26,27);2-3,8,11H,4-7H2,1H3,(H2,15,16);3-4,9,11,15H,2,5-8,14H2,1H3;;.

What are the key properties of 1-[2-amino-1-(oxan-4-yl)benzimidazol-5-yl]ethanone;bis(carbon dioxide);4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?

1-[2-amino-1-(oxan-4-yl)benzimidazol-5-yl]ethanone;bis(carbon dioxide);4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid has a molecular weight of 1995.94 g/mol, XLogP of 18.58, 23 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-1-(oxan-4-yl)benzimidazol-5-yl]ethanone;bis(carbon dioxide);4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164996653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).