3-acetyl-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)cyclopenta-1,3-diene-1-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(dimethylamino)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-imidazole-5-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylbenzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylcyclopenta-1,3-diene-1-carboxamide;methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate

C91H63F12N23O25S2 — CID 158391680

IUPAC3-acetyl-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)cyclopenta-1,3-diene-1-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(dimethylamino)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-imidazole-5-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylbenzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylcyclopenta-1,3-diene-1-carboxamide;methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate
SMILESCC(=O)C1=CCC(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)=C1.CN(C)c1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1.COC(=O)c1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1.NS(=O)(=O)C1=CCC(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)=C1.NS(=O)(=O)c1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1.O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1cnc[nH]1
InChIInChI=1S/C17H14F2N4O3.C17H11F2N3O5.C16H11F2N3O4.C15H10F2N4O5S.C14H10F2N4O5S.C12H7F2N5O3/c1-23(2)10-5-3-4-9(6-10)15(24)22-16-20-11-7-13-14(8-12(11)21-16)26-17(18,19)25-13;1-25-15(24)9-4-2-3-8(5-9)14(23)22-16-20-10-6-12-13(7-11(10)21-16)27-17(18,19)26-12;1-7(22)8-2-3-9(4-8)14(23)21-15-19-10-5-12-13(6-11(10)20-15)25-16(17,18)24-12;16-15(17)25-11-5-9-10(6-12(11)26-15)20-14(19-9)21-13(22)7-2-1-3-8(4-7)27(18,23)24;15-14(16)24-10-4-8-9(5-11(10)25-14)19-13(18-8)20-12(21)6-1-2-7(3-6)26(17,22)23;13-12(14)21-8-1-5-6(2-9(8)22-12)18-11(17-5)19-10(20)7-3-15-4-16-7/h3-8H,1-2H3,(H2,20,21,22,24);2-7H,1H3,(H2,20,21,22,23);2,4-6H,3H2,1H3,(H2,19,20,21,23);1-6H,(H2,18,23,24)(H2,19,20,21,22);2-5H,1H2,(H2,17,22,23)(H2,18,19,20,21);1-4H,(H,15,16)(H2,17,18,19,20)
InChIKeyGXAPYWDFZKADFW-UHFFFAOYSA-N
MW2170.75 g/mol
LogP13.76
Rot. Bonds17

About 3-acetyl-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)cyclopenta-1,3-diene-1-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(dimethylamino)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-imidazole-5-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylbenzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylcyclopenta-1,3-diene-1-carboxamide;methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate

3-acetyl-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)cyclopenta-1,3-diene-1-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(dimethylamino)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-imidazole-5-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylbenzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylcyclopenta-1,3-diene-1-carboxamide;methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate (PubChem CID 158391680) has the molecular formula C91H63F12N23O25S2 and a molecular weight of 2170.75 g/mol. Its IUPAC name is 3-acetyl-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)cyclopenta-1,3-diene-1-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(dimethylamino)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-imidazole-5-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylbenzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylcyclopenta-1,3-diene-1-carboxamide;methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate.

Molecular Properties

Compound Name3-acetyl-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)cyclopenta-1,3-diene-1-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(dimethylamino)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-imidazole-5-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylbenzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylcyclopenta-1,3-diene-1-carboxamide;methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate
PubChem CID158391680
Molecular FormulaC91H63F12N23O25S2
Molecular Weight2170.75 g/mol
Exact Mass2169.36
IUPAC Name3-acetyl-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)cyclopenta-1,3-diene-1-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(dimethylamino)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-imidazole-5-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylbenzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylcyclopenta-1,3-diene-1-carboxamide;methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate
SMILESCC(=O)C1=CCC(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)=C1.CN(C)c1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1.COC(=O)c1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1.NS(=O)(=O)C1=CCC(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)=C1.NS(=O)(=O)c1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1.O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1cnc[nH]1
InChIInChI=1S/C17H14F2N4O3.C17H11F2N3O5.C16H11F2N3O4.C15H10F2N4O5S.C14H10F2N4O5S.C12H7F2N5O3/c1-23(2)10-5-3-4-9(6-10)15(24)22-16-20-11-7-13-14(8-12(11)21-16)26-17(18,19)25-13;1-25-15(24)9-4-2-3-8(5-9)14(23)22-16-20-10-6-12-13(7-11(10)21-16)27-17(18,19)26-12;1-7(22)8-2-3-9(4-8)14(23)21-15-19-10-5-12-13(6-11(10)20-15)25-16(17,18)24-12;16-15(17)25-11-5-9-10(6-12(11)26-15)20-14(19-9)21-13(22)7-2-1-3-8(4-7)27(18,23)24;15-14(16)24-10-4-8-9(5-11(10)25-14)19-13(18-8)20-12(21)6-1-2-7(3-6)26(17,22)23;13-12(14)21-8-1-5-6(2-9(8)22-12)18-11(17-5)19-10(20)7-3-15-4-16-7/h3-8H,1-2H3,(H2,20,21,22,24);2-7H,1H3,(H2,20,21,22,23);2,4-6H,3H2,1H3,(H2,19,20,21,23);1-6H,(H2,18,23,24)(H2,19,20,21,22);2-5H,1H2,(H2,17,22,23)(H2,18,19,20,21);1-4H,(H,15,16)(H2,17,18,19,20)
InChIKeyGXAPYWDFZKADFW-UHFFFAOYSA-N
XLogP13.76
TPSA653.05 Ų
H-Bond Donors15
H-Bond Acceptors33
Rotatable Bonds17
Heavy Atoms153
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002170.75
LogP ≤ 513.76
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1033

Analyze 3-acetyl-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)cyclopenta-1,3-diene-1-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(dimethylamino)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-imidazole-5-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylbenzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylcyclopenta-1,3-diene-1-carboxamide;methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)cyclopenta-1,3-diene-1-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(dimethylamino)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-imidazole-5-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylbenzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylcyclopenta-1,3-diene-1-carboxamide;methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate?
The IUPAC name of 3-acetyl-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)cyclopenta-1,3-diene-1-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(dimethylamino)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-imidazole-5-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylbenzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylcyclopenta-1,3-diene-1-carboxamide;methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate (CID 158391680) is 3-acetyl-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)cyclopenta-1,3-diene-1-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(dimethylamino)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-imidazole-5-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylbenzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylcyclopenta-1,3-diene-1-carboxamide;methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate.
What is the SMILES notation for 3-acetyl-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)cyclopenta-1,3-diene-1-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(dimethylamino)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-imidazole-5-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylbenzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylcyclopenta-1,3-diene-1-carboxamide;methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate?
The canonical SMILES for 3-acetyl-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)cyclopenta-1,3-diene-1-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(dimethylamino)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-imidazole-5-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylbenzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylcyclopenta-1,3-diene-1-carboxamide;methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate is CC(=O)C1=CCC(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)=C1.CN(C)c1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1.COC(=O)c1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1.NS(=O)(=O)C1=CCC(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)=C1.NS(=O)(=O)c1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1.O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1cnc[nH]1.
What is the InChIKey of 3-acetyl-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)cyclopenta-1,3-diene-1-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(dimethylamino)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-imidazole-5-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylbenzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylcyclopenta-1,3-diene-1-carboxamide;methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate?
The InChIKey is GXAPYWDFZKADFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O3.C17H11F2N3O5.C16H11F2N3O4.C15H10F2N4O5S.C14H10F2N4O5S.C12H7F2N5O3/c1-23(2)10-5-3-4-9(6-10)15(24)22-16-20-11-7-13-14(8-12(11)21-16)26-17(18,19)25-13;1-25-15(24)9-4-2-3-8(5-9)14(23)22-16-20-10-6-12-13(7-11(10)21-16)27-17(18,19)26-12;1-7(22)8-2-3-9(4-8)14(23)21-15-19-10-5-12-13(6-11(10)20-15)25-16(17,18)24-12;16-15(17)25-11-5-9-10(6-12(11)26-15)20-14(19-9)21-13(22)7-2-1-3-8(4-7)27(18,23)24;15-14(16)24-10-4-8-9(5-11(10)25-14)19-13(18-8)20-12(21)6-1-2-7(3-6)26(17,22)23;13-12(14)21-8-1-5-6(2-9(8)22-12)18-11(17-5)19-10(20)7-3-15-4-16-7/h3-8H,1-2H3,(H2,20,21,22,24);2-7H,1H3,(H2,20,21,22,23);2,4-6H,3H2,1H3,(H2,19,20,21,23);1-6H,(H2,18,23,24)(H2,19,20,21,22);2-5H,1H2,(H2,17,22,23)(H2,18,19,20,21);1-4H,(H,15,16)(H2,17,18,19,20).
What are the key properties of 3-acetyl-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)cyclopenta-1,3-diene-1-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(dimethylamino)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-imidazole-5-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylbenzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylcyclopenta-1,3-diene-1-carboxamide;methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate?
3-acetyl-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)cyclopenta-1,3-diene-1-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(dimethylamino)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-imidazole-5-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylbenzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylcyclopenta-1,3-diene-1-carboxamide;methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate has a molecular weight of 2170.75 g/mol, XLogP of 13.76, 17 rotatable bonds, 15 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)cyclopenta-1,3-diene-1-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(dimethylamino)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-imidazole-5-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylbenzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-sulfamoylcyclopenta-1,3-diene-1-carboxamide;methyl 3-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamoyl]benzoate is sourced from PubChem (CID 158391680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).