3-[(4-cyanobenzoyl)amino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-hydroxyphenyl]-2-methoxybenzamide

C26H16F9N3O5 — CID 155051797

About 3-[(4-cyanobenzoyl)amino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-hydroxyphenyl]-2-methoxybenzamide

3-[(4-cyanobenzoyl)amino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-hydroxyphenyl]-2-methoxybenzamide (PubChem CID 155051797) has the molecular formula C26H16F9N3O5 and a molecular weight of 621.41 g/mol. Its IUPAC name is 3-[(4-cyanobenzoyl)amino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-hydroxyphenyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 3-[(4-cyanobenzoyl)amino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-hydroxyphenyl]-2-methoxybenzamide
• PubChem CID: 155051797
• Molecular Formula: C26H16F9N3O5
• Molecular Weight: 621.41 g/mol
• Exact Mass: 621.09
• IUPAC Name: 3-[(4-cyanobenzoyl)amino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-hydroxyphenyl]-2-methoxybenzamide
• SMILES: COc1c(NC(=O)c2ccc(C#N)cc2)cccc1C(=O)Nc1c(O)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)F
• InChI: InChI=1S/C26H16F9N3O5/c1-42-20-15(3-2-4-16(20)37-21(40)13-7-5-12(11-36)6-8-13)22(41)38-19-17(39)9-14(10-18(19)43-23(27)28)24(29,25(30,31)32)26(33,34)35/h2-10,23,39H,1H3,(H,37,40)(H,38,41)
• InChIKey: NDKBHABGWJGMDQ-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 120.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.41
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanobenzoyl)amino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-hydroxyphenyl]-2-methoxybenzamide?

The IUPAC name of 3-[(4-cyanobenzoyl)amino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-hydroxyphenyl]-2-methoxybenzamide (CID 155051797) is 3-[(4-cyanobenzoyl)amino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-hydroxyphenyl]-2-methoxybenzamide.

What is the SMILES notation for 3-[(4-cyanobenzoyl)amino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-hydroxyphenyl]-2-methoxybenzamide?

The canonical SMILES for 3-[(4-cyanobenzoyl)amino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-hydroxyphenyl]-2-methoxybenzamide is COc1c(NC(=O)c2ccc(C#N)cc2)cccc1C(=O)Nc1c(O)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)F.

What is the InChIKey of 3-[(4-cyanobenzoyl)amino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-hydroxyphenyl]-2-methoxybenzamide?

The InChIKey is NDKBHABGWJGMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F9N3O5/c1-42-20-15(3-2-4-16(20)37-21(40)13-7-5-12(11-36)6-8-13)22(41)38-19-17(39)9-14(10-18(19)43-23(27)28)24(29,25(30,31)32)26(33,34)35/h2-10,23,39H,1H3,(H,37,40)(H,38,41).

What are the key properties of 3-[(4-cyanobenzoyl)amino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-hydroxyphenyl]-2-methoxybenzamide?

3-[(4-cyanobenzoyl)amino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-hydroxyphenyl]-2-methoxybenzamide has a molecular weight of 621.41 g/mol, XLogP of 6.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-cyanobenzoyl)amino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-hydroxyphenyl]-2-methoxybenzamide is sourced from PubChem (CID 155051797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).