N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate

C88H78F6N12O21 — CID 160860787

IUPACN-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate
SMILESCOC(=O)c1cccc(O)c1O.COC(=O)c1cccc(OCc2ccccc2)c1O.N#CCNC(=O)c1ccccc1OC(F)F.NNC(=O)c1cccc(OCc2ccccc2)c1O.O=C(NCc1nc(-c2cccc(O)c2O)n[nH]1)c1ccccc1OC(F)F.O=C(NCc1nc(-c2cccc(OCc3ccccc3)c2O)n[nH]1)c1ccccc1OC(F)F
InChIInChI=1S/C24H20F2N4O4.C17H14F2N4O4.C15H14O4.C14H14N2O3.C10H8F2N2O2.C8H8O4/c25-24(26)34-18-11-5-4-9-16(18)23(32)27-13-20-28-22(30-29-20)17-10-6-12-19(21(17)31)33-14-15-7-2-1-3-8-15;18-17(19)27-12-7-2-1-4-9(12)16(26)20-8-13-21-15(23-22-13)10-5-3-6-11(24)14(10)25;1-18-15(17)12-8-5-9-13(14(12)16)19-10-11-6-3-2-4-7-11;15-16-14(18)11-7-4-8-12(13(11)17)19-9-10-5-2-1-3-6-10;11-10(12)16-8-4-2-1-3-7(8)9(15)14-6-5-13;1-12-8(11)5-3-2-4-6(9)7(5)10/h1-12,24,31H,13-14H2,(H,27,32)(H,28,29,30);1-7,17,24-25H,8H2,(H,20,26)(H,21,22,23);2-9,16H,10H2,1H3;1-8,17H,9,15H2,(H,16,18);1-4,10H,6H2,(H,14,15);2-4,9-10H,1H3
InChIKeySKLMEJJQAPFCKX-UHFFFAOYSA-N
MW1753.64 g/mol
LogP13.46
Rot. Bonds28

About N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate

N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate (PubChem CID 160860787) has the molecular formula C88H78F6N12O21 and a molecular weight of 1753.64 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate
PubChem CID160860787
Molecular FormulaC88H78F6N12O21
Molecular Weight1753.64 g/mol
Exact Mass1752.53
IUPAC NameN-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate
SMILESCOC(=O)c1cccc(O)c1O.COC(=O)c1cccc(OCc2ccccc2)c1O.N#CCNC(=O)c1ccccc1OC(F)F.NNC(=O)c1cccc(OCc2ccccc2)c1O.O=C(NCc1nc(-c2cccc(O)c2O)n[nH]1)c1ccccc1OC(F)F.O=C(NCc1nc(-c2cccc(OCc3ccccc3)c2O)n[nH]1)c1ccccc1OC(F)F
InChIInChI=1S/C24H20F2N4O4.C17H14F2N4O4.C15H14O4.C14H14N2O3.C10H8F2N2O2.C8H8O4/c25-24(26)34-18-11-5-4-9-16(18)23(32)27-13-20-28-22(30-29-20)17-10-6-12-19(21(17)31)33-14-15-7-2-1-3-8-15;18-17(19)27-12-7-2-1-4-9(12)16(26)20-8-13-21-15(23-22-13)10-5-3-6-11(24)14(10)25;1-18-15(17)12-8-5-9-13(14(12)16)19-10-11-6-3-2-4-7-11;15-16-14(18)11-7-4-8-12(13(11)17)19-9-10-5-2-1-3-6-10;11-10(12)16-8-4-2-1-3-7(8)9(15)14-6-5-13;1-12-8(11)5-3-2-4-6(9)7(5)10/h1-12,24,31H,13-14H2,(H,27,32)(H,28,29,30);1-7,17,24-25H,8H2,(H,20,26)(H,21,22,23);2-9,16H,10H2,1H3;1-8,17H,9,15H2,(H,16,18);1-4,10H,6H2,(H,14,15);2-4,9-10H,1H3
InChIKeySKLMEJJQAPFCKX-UHFFFAOYSA-N
XLogP13.46
TPSA498.94 Ų
H-Bond Donors14
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001753.64
LogP ≤ 513.46
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate with MolForge

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Related Compounds

2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 156565657
2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 156565636
2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 156565654
5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2,2-difluoro-N-[[3-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide
CID 158501883
[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;2-(trifluoromethoxy)benzoic acid;hydrochloride
CID 158780935
[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;methane;2-(trifluoromethoxy)benzoic acid;hydrochloride
CID 159899199
2,2-difluoro-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide;2-(difluoromethoxy)-3-fluoro-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(5-fluoro-2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2,2-difluoro-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide;5-fluoro-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;N-[[3-(5-fluoro-2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;5-fluoro-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
CID 163982036
2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane
CID 156804867
2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane
CID 156804928
N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-methoxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate;methyl 2-methoxy-3-phenylmethoxybenzoate
CID 157454064
N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(5-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-methoxy-5-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-methoxy-5-phenylmethoxybenzohydrazide;methyl 2,5-dihydroxybenzoate;methyl 2-hydroxy-5-phenylmethoxybenzoate;methyl 2-methoxy-5-phenylmethoxybenzoate
CID 157565055
2-(difluoromethoxy)-5-fluorobenzoic acid;2-(difluoromethoxy)-5-fluoro-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride
CID 157629598

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate?
The IUPAC name of N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate (CID 160860787) is N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate.
What is the SMILES notation for N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate?
The canonical SMILES for N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate is COC(=O)c1cccc(O)c1O.COC(=O)c1cccc(OCc2ccccc2)c1O.N#CCNC(=O)c1ccccc1OC(F)F.NNC(=O)c1cccc(OCc2ccccc2)c1O.O=C(NCc1nc(-c2cccc(O)c2O)n[nH]1)c1ccccc1OC(F)F.O=C(NCc1nc(-c2cccc(OCc3ccccc3)c2O)n[nH]1)c1ccccc1OC(F)F.
What is the InChIKey of N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate?
The InChIKey is SKLMEJJQAPFCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O4.C17H14F2N4O4.C15H14O4.C14H14N2O3.C10H8F2N2O2.C8H8O4/c25-24(26)34-18-11-5-4-9-16(18)23(32)27-13-20-28-22(30-29-20)17-10-6-12-19(21(17)31)33-14-15-7-2-1-3-8-15;18-17(19)27-12-7-2-1-4-9(12)16(26)20-8-13-21-15(23-22-13)10-5-3-6-11(24)14(10)25;1-18-15(17)12-8-5-9-13(14(12)16)19-10-11-6-3-2-4-7-11;15-16-14(18)11-7-4-8-12(13(11)17)19-9-10-5-2-1-3-6-10;11-10(12)16-8-4-2-1-3-7(8)9(15)14-6-5-13;1-12-8(11)5-3-2-4-6(9)7(5)10/h1-12,24,31H,13-14H2,(H,27,32)(H,28,29,30);1-7,17,24-25H,8H2,(H,20,26)(H,21,22,23);2-9,16H,10H2,1H3;1-8,17H,9,15H2,(H,16,18);1-4,10H,6H2,(H,14,15);2-4,9-10H,1H3.
What are the key properties of N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate?
N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate has a molecular weight of 1753.64 g/mol, XLogP of 13.46, 28 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2,3-dihydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate is sourced from PubChem (CID 160860787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).