N-[2-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(hydroxyamino)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide

C23H21F4N3O6 — CID 91021792

About N-[2-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(hydroxyamino)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide

N-[2-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(hydroxyamino)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide (PubChem CID 91021792) has the molecular formula C23H21F4N3O6 and a molecular weight of 511.43 g/mol. Its IUPAC name is N-[2-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(hydroxyamino)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(hydroxyamino)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
• PubChem CID: 91021792
• Molecular Formula: C23H21F4N3O6
• Molecular Weight: 511.43 g/mol
• Exact Mass: 511.14
• IUPAC Name: N-[2-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(hydroxyamino)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
• SMILES: O=C(CC(c1ccc(OC(F)F)c(OC(F)F)c1)n1cc2cccc(NC(=O)C3CC3)c2c1O)NO
• InChI: InChI=1S/C23H21F4N3O6/c24-22(25)35-16-7-6-12(8-17(16)36-23(26)27)15(9-18(31)29-34)30-10-13-2-1-3-14(19(13)21(30)33)28-20(32)11-4-5-11/h1-3,6-8,10-11,15,22-23,33-34H,4-5,9H2,(H,28,32)(H,29,31)
• InChIKey: AXANDGRYOGNKIN-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 122.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.43
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(hydroxyamino)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide?

The IUPAC name of N-[2-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(hydroxyamino)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide (CID 91021792) is N-[2-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(hydroxyamino)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[2-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(hydroxyamino)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[2-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(hydroxyamino)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide is O=C(CC(c1ccc(OC(F)F)c(OC(F)F)c1)n1cc2cccc(NC(=O)C3CC3)c2c1O)NO.

What is the InChIKey of N-[2-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(hydroxyamino)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide?

The InChIKey is AXANDGRYOGNKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O6/c24-22(25)35-16-7-6-12(8-17(16)36-23(26)27)15(9-18(31)29-34)30-10-13-2-1-3-14(19(13)21(30)33)28-20(32)11-4-5-11/h1-3,6-8,10-11,15,22-23,33-34H,4-5,9H2,(H,28,32)(H,29,31).

What are the key properties of N-[2-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(hydroxyamino)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide?

N-[2-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(hydroxyamino)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide has a molecular weight of 511.43 g/mol, XLogP of 4.38, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(hydroxyamino)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 91021792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).