N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxybenzohydrazide;2-hydroxybenzoic acid;methyl 2-hydroxybenzoate

C49H44F4N8O13 — CID 160535179

About N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxybenzohydrazide;2-hydroxybenzoic acid;methyl 2-hydroxybenzoate

N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxybenzohydrazide;2-hydroxybenzoic acid;methyl 2-hydroxybenzoate (PubChem CID 160535179) has the molecular formula C49H44F4N8O13 and a molecular weight of 1028.93 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxybenzohydrazide;2-hydroxybenzoic acid;methyl 2-hydroxybenzoate.

Molecular Properties

• Compound Name: N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxybenzohydrazide;2-hydroxybenzoic acid;methyl 2-hydroxybenzoate
• PubChem CID: 160535179
• Molecular Formula: C49H44F4N8O13
• Molecular Weight: 1028.93 g/mol
• Exact Mass: 1028.30
• IUPAC Name: N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxybenzohydrazide;2-hydroxybenzoic acid;methyl 2-hydroxybenzoate
• SMILES: COC(=O)c1ccccc1O.N#CCNC(=O)c1ccccc1OC(F)F.NNC(=O)c1ccccc1O.O=C(NCc1nc(-c2ccccc2O)n[nH]1)c1ccccc1OC(F)F.O=C(O)c1ccccc1O
• InChI: InChI=1S/C17H14F2N4O3.C10H8F2N2O2.C8H8O3.C7H8N2O2.C7H6O3/c18-17(19)26-13-8-4-2-6-11(13)16(25)20-9-14-21-15(23-22-14)10-5-1-3-7-12(10)24;11-10(12)16-8-4-2-1-3-7(8)9(15)14-6-5-13;1-11-8(10)6-4-2-3-5-7(6)9;8-9-7(11)5-3-1-2-4-6(5)10;8-6-4-2-1-3-5(6)7(9)10/h1-8,17,24H,9H2,(H,20,25)(H,21,22,23);1-4,10H,6H2,(H,14,15);2-5,9H,1H3;1-4,10H,8H2,(H,9,11);1-4,8H,(H,9,10)
• InChIKey: QWBFLOFHQZKBIH-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 341.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1028.93
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxybenzohydrazide;2-hydroxybenzoic acid;methyl 2-hydroxybenzoate?

The IUPAC name of N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxybenzohydrazide;2-hydroxybenzoic acid;methyl 2-hydroxybenzoate (CID 160535179) is N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxybenzohydrazide;2-hydroxybenzoic acid;methyl 2-hydroxybenzoate.

What is the SMILES notation for N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxybenzohydrazide;2-hydroxybenzoic acid;methyl 2-hydroxybenzoate?

The canonical SMILES for N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxybenzohydrazide;2-hydroxybenzoic acid;methyl 2-hydroxybenzoate is COC(=O)c1ccccc1O.N#CCNC(=O)c1ccccc1OC(F)F.NNC(=O)c1ccccc1O.O=C(NCc1nc(-c2ccccc2O)n[nH]1)c1ccccc1OC(F)F.O=C(O)c1ccccc1O.

What is the InChIKey of N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxybenzohydrazide;2-hydroxybenzoic acid;methyl 2-hydroxybenzoate?

The InChIKey is QWBFLOFHQZKBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O3.C10H8F2N2O2.C8H8O3.C7H8N2O2.C7H6O3/c18-17(19)26-13-8-4-2-6-11(13)16(25)20-9-14-21-15(23-22-14)10-5-1-3-7-12(10)24;11-10(12)16-8-4-2-1-3-7(8)9(15)14-6-5-13;1-11-8(10)6-4-2-3-5-7(6)9;8-9-7(11)5-3-1-2-4-6(5)10;8-6-4-2-1-3-5(6)7(9)10/h1-8,17,24H,9H2,(H,20,25)(H,21,22,23);1-4,10H,6H2,(H,14,15);2-5,9H,1H3;1-4,10H,8H2,(H,9,11);1-4,8H,(H,9,10).

What are the key properties of N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxybenzohydrazide;2-hydroxybenzoic acid;methyl 2-hydroxybenzoate?

N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxybenzohydrazide;2-hydroxybenzoic acid;methyl 2-hydroxybenzoate has a molecular weight of 1028.93 g/mol, XLogP of 6.51, 13 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxybenzohydrazide;2-hydroxybenzoic acid;methyl 2-hydroxybenzoate is sourced from PubChem (CID 160535179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).