1-hydroxy-N-[2-[2-hydroxyethyl-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]ethyl]-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide

C22H20B2F6N2O7 — CID 174075300

About 1-hydroxy-N-[2-[2-hydroxyethyl-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]ethyl]-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide

1-hydroxy-N-[2-[2-hydroxyethyl-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]ethyl]-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide (PubChem CID 174075300) has the molecular formula C22H20B2F6N2O7 and a molecular weight of 560.02 g/mol. Its IUPAC name is 1-hydroxy-N-[2-[2-hydroxyethyl-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]ethyl]-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide.

Molecular Properties

• Compound Name: 1-hydroxy-N-[2-[2-hydroxyethyl-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]ethyl]-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide
• PubChem CID: 174075300
• Molecular Formula: C22H20B2F6N2O7
• Molecular Weight: 560.02 g/mol
• Exact Mass: 560.14
• IUPAC Name: 1-hydroxy-N-[2-[2-hydroxyethyl-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]ethyl]-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide
• SMILES: O=C(NCCN(CCO)C(=O)c1cc2c(c(C(F)(F)F)c1)COB2O)c1cc2c(c(C(F)(F)F)c1)COB2O
• InChI: InChI=1S/C22H20B2F6N2O7/c25-21(26,27)15-5-11(7-17-13(15)9-38-23(17)36)19(34)31-1-2-32(3-4-33)20(35)12-6-16(22(28,29)30)14-10-39-24(37)18(14)8-12/h5-8,33,36-37H,1-4,9-10H2,(H,31,34)
• InChIKey: GVLXOQWGBMWTHN-UHFFFAOYSA-N
• XLogP: 0.02
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.02
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-[2-[2-hydroxyethyl-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]ethyl]-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide?

The IUPAC name of 1-hydroxy-N-[2-[2-hydroxyethyl-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]ethyl]-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide (CID 174075300) is 1-hydroxy-N-[2-[2-hydroxyethyl-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]ethyl]-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide.

What is the SMILES notation for 1-hydroxy-N-[2-[2-hydroxyethyl-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]ethyl]-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide?

The canonical SMILES for 1-hydroxy-N-[2-[2-hydroxyethyl-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]ethyl]-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide is O=C(NCCN(CCO)C(=O)c1cc2c(c(C(F)(F)F)c1)COB2O)c1cc2c(c(C(F)(F)F)c1)COB2O.

What is the InChIKey of 1-hydroxy-N-[2-[2-hydroxyethyl-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]ethyl]-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide?

The InChIKey is GVLXOQWGBMWTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20B2F6N2O7/c25-21(26,27)15-5-11(7-17-13(15)9-38-23(17)36)19(34)31-1-2-32(3-4-33)20(35)12-6-16(22(28,29)30)14-10-39-24(37)18(14)8-12/h5-8,33,36-37H,1-4,9-10H2,(H,31,34).

What are the key properties of 1-hydroxy-N-[2-[2-hydroxyethyl-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]ethyl]-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide?

1-hydroxy-N-[2-[2-hydroxyethyl-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]ethyl]-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide has a molecular weight of 560.02 g/mol, XLogP of 0.02, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-N-[2-[2-hydroxyethyl-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]ethyl]-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide is sourced from PubChem (CID 174075300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).