6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 5-amino-2-fluoro-4-(methylamino)benzoate;methyl 2-amino-6-fluoro-1-methylbenzimidazole-5-carboxylate;methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate

C74H60F14N18O16 — CID 161050152

IUPAC6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 5-amino-2-fluoro-4-(methylamino)benzoate;methyl 2-amino-6-fluoro-1-methylbenzimidazole-5-carboxylate;methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate
SMILESCNc1cc(F)c(C(=O)OC)cc1N.COC(=O)c1cc2nc(N)n(C)c2cc1F.COC(=O)c1cc2nc(Nc3nc4ccc(OC(F)(F)F)cc4o3)n(C)c2cc1F.COCCNC(=O)c1cc2nc(Nc3nc4ccc(OC(F)(F)F)cc4o3)n(C)c2cc1F.Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)O)c(F)cc21
InChIInChI=1S/C20H17F4N5O4.C18H12F4N4O4.C17H10F4N4O4.C10H10FN3O2.C9H11FN2O2/c1-29-15-9-12(21)11(17(30)25-5-6-31-2)8-14(15)26-18(29)28-19-27-13-4-3-10(7-16(13)32-19)33-20(22,23)24;1-26-13-7-10(19)9(15(27)28-2)6-12(13)23-16(26)25-17-24-11-4-3-8(5-14(11)29-17)30-18(20,21)22;1-25-12-6-9(18)8(14(26)27)5-11(12)22-15(25)24-16-23-10-3-2-7(4-13(10)28-16)29-17(19,20)21;1-14-8-4-6(11)5(9(15)16-2)3-7(8)13-10(14)12;1-12-8-4-6(10)5(3-7(8)11)9(13)14-2/h3-4,7-9H,5-6H2,1-2H3,(H,25,30)(H,26,27,28);3-7H,1-2H3,(H,23,24,25);2-6H,1H3,(H,26,27)(H,22,23,24);3-4H,1-2H3,(H2,12,13);3-4,12H,11H2,1-2H3
InChIKeyUCALAFFNLMDSPA-UHFFFAOYSA-N
MW1723.38 g/mol
LogP14.67
Rot. Bonds18

About 6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 5-amino-2-fluoro-4-(methylamino)benzoate;methyl 2-amino-6-fluoro-1-methylbenzimidazole-5-carboxylate;methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate

6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 5-amino-2-fluoro-4-(methylamino)benzoate;methyl 2-amino-6-fluoro-1-methylbenzimidazole-5-carboxylate;methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate (PubChem CID 161050152) has the molecular formula C74H60F14N18O16 and a molecular weight of 1723.38 g/mol. Its IUPAC name is 6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 5-amino-2-fluoro-4-(methylamino)benzoate;methyl 2-amino-6-fluoro-1-methylbenzimidazole-5-carboxylate;methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate.

Molecular Properties

Compound Name6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 5-amino-2-fluoro-4-(methylamino)benzoate;methyl 2-amino-6-fluoro-1-methylbenzimidazole-5-carboxylate;methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate
PubChem CID161050152
Molecular FormulaC74H60F14N18O16
Molecular Weight1723.38 g/mol
Exact Mass1722.42
IUPAC Name6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 5-amino-2-fluoro-4-(methylamino)benzoate;methyl 2-amino-6-fluoro-1-methylbenzimidazole-5-carboxylate;methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate
SMILESCNc1cc(F)c(C(=O)OC)cc1N.COC(=O)c1cc2nc(N)n(C)c2cc1F.COC(=O)c1cc2nc(Nc3nc4ccc(OC(F)(F)F)cc4o3)n(C)c2cc1F.COCCNC(=O)c1cc2nc(Nc3nc4ccc(OC(F)(F)F)cc4o3)n(C)c2cc1F.Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)O)c(F)cc21
InChIInChI=1S/C20H17F4N5O4.C18H12F4N4O4.C17H10F4N4O4.C10H10FN3O2.C9H11FN2O2/c1-29-15-9-12(21)11(17(30)25-5-6-31-2)8-14(15)26-18(29)28-19-27-13-4-3-10(7-16(13)32-19)33-20(22,23)24;1-26-13-7-10(19)9(15(27)28-2)6-12(13)23-16(26)25-17-24-11-4-3-8(5-14(11)29-17)30-18(20,21)22;1-25-12-6-9(18)8(14(26)27)5-11(12)22-15(25)24-16-23-10-3-2-7(4-13(10)28-16)29-17(19,20)21;1-14-8-4-6(11)5(9(15)16-2)3-7(8)13-10(14)12;1-12-8-4-6(10)5(3-7(8)11)9(13)14-2/h3-4,7-9H,5-6H2,1-2H3,(H,25,30)(H,26,27,28);3-7H,1-2H3,(H,23,24,25);2-6H,1H3,(H,26,27)(H,22,23,24);3-4H,1-2H3,(H2,12,13);3-4,12H,11H2,1-2H3
InChIKeyUCALAFFNLMDSPA-UHFFFAOYSA-N
XLogP14.67
TPSA431.75 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds18
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001723.38
LogP ≤ 514.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 5-amino-2-fluoro-4-(methylamino)benzoate;methyl 2-amino-6-fluoro-1-methylbenzimidazole-5-carboxylate;methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate with MolForge

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Related Compounds

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US12187713, Example 300
CID 155038577
US20240051952, Example 95
CID 155083566
US20240051952, Example 71
CID 155083571
US20240051952, Example 126
CID 155083592
US20240051952, Example 49
CID 155083602
US20240051952, Example 99
CID 155083613
US20240051952, Example 62
CID 155083614
US20240051952, Example 64
CID 155083624
US20240051952, Example 47
CID 155083651
US20240051952, Example 80
CID 155083652

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 5-amino-2-fluoro-4-(methylamino)benzoate;methyl 2-amino-6-fluoro-1-methylbenzimidazole-5-carboxylate;methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate?
The IUPAC name of 6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 5-amino-2-fluoro-4-(methylamino)benzoate;methyl 2-amino-6-fluoro-1-methylbenzimidazole-5-carboxylate;methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate (CID 161050152) is 6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 5-amino-2-fluoro-4-(methylamino)benzoate;methyl 2-amino-6-fluoro-1-methylbenzimidazole-5-carboxylate;methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate.
What is the SMILES notation for 6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 5-amino-2-fluoro-4-(methylamino)benzoate;methyl 2-amino-6-fluoro-1-methylbenzimidazole-5-carboxylate;methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate?
The canonical SMILES for 6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 5-amino-2-fluoro-4-(methylamino)benzoate;methyl 2-amino-6-fluoro-1-methylbenzimidazole-5-carboxylate;methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate is CNc1cc(F)c(C(=O)OC)cc1N.COC(=O)c1cc2nc(N)n(C)c2cc1F.COC(=O)c1cc2nc(Nc3nc4ccc(OC(F)(F)F)cc4o3)n(C)c2cc1F.COCCNC(=O)c1cc2nc(Nc3nc4ccc(OC(F)(F)F)cc4o3)n(C)c2cc1F.Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)O)c(F)cc21.
What is the InChIKey of 6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 5-amino-2-fluoro-4-(methylamino)benzoate;methyl 2-amino-6-fluoro-1-methylbenzimidazole-5-carboxylate;methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate?
The InChIKey is UCALAFFNLMDSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N5O4.C18H12F4N4O4.C17H10F4N4O4.C10H10FN3O2.C9H11FN2O2/c1-29-15-9-12(21)11(17(30)25-5-6-31-2)8-14(15)26-18(29)28-19-27-13-4-3-10(7-16(13)32-19)33-20(22,23)24;1-26-13-7-10(19)9(15(27)28-2)6-12(13)23-16(26)25-17-24-11-4-3-8(5-14(11)29-17)30-18(20,21)22;1-25-12-6-9(18)8(14(26)27)5-11(12)22-15(25)24-16-23-10-3-2-7(4-13(10)28-16)29-17(19,20)21;1-14-8-4-6(11)5(9(15)16-2)3-7(8)13-10(14)12;1-12-8-4-6(10)5(3-7(8)11)9(13)14-2/h3-4,7-9H,5-6H2,1-2H3,(H,25,30)(H,26,27,28);3-7H,1-2H3,(H,23,24,25);2-6H,1H3,(H,26,27)(H,22,23,24);3-4H,1-2H3,(H2,12,13);3-4,12H,11H2,1-2H3.
What are the key properties of 6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 5-amino-2-fluoro-4-(methylamino)benzoate;methyl 2-amino-6-fluoro-1-methylbenzimidazole-5-carboxylate;methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate?
6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 5-amino-2-fluoro-4-(methylamino)benzoate;methyl 2-amino-6-fluoro-1-methylbenzimidazole-5-carboxylate;methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate has a molecular weight of 1723.38 g/mol, XLogP of 14.67, 18 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;methyl 5-amino-2-fluoro-4-(methylamino)benzoate;methyl 2-amino-6-fluoro-1-methylbenzimidazole-5-carboxylate;methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate is sourced from PubChem (CID 161050152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).