N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propyl]-2-hydroxybenzamide

C26H23BrFN5O4 — CID 136602664

About N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propyl]-2-hydroxybenzamide

N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propyl]-2-hydroxybenzamide (PubChem CID 136602664) has the molecular formula C26H23BrFN5O4 and a molecular weight of 568.40 g/mol. Its IUPAC name is N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propyl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propyl]-2-hydroxybenzamide
• PubChem CID: 136602664
• Molecular Formula: C26H23BrFN5O4
• Molecular Weight: 568.40 g/mol
• Exact Mass: 567.09
• IUPAC Name: N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propyl]-2-hydroxybenzamide
• SMILES: Cc1cccc(C(CCNC(=O)c2ccccc2O)c2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)c1
• InChI: InChI=1S/C26H23BrFN5O4/c1-15-5-4-6-16(13-15)18(11-12-29-26(35)19-7-2-3-8-22(19)34)23-24(33-37-32-23)25(31-36)30-17-9-10-21(28)20(27)14-17/h2-10,13-14,18,34,36H,11-12H2,1H3,(H,29,35)(H,30,31)
• InChIKey: XBNPXSHJHVQBJR-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 132.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.40
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propyl]-2-hydroxybenzamide?

The IUPAC name of N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propyl]-2-hydroxybenzamide (CID 136602664) is N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propyl]-2-hydroxybenzamide.

What is the SMILES notation for N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propyl]-2-hydroxybenzamide?

The canonical SMILES for N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propyl]-2-hydroxybenzamide is Cc1cccc(C(CCNC(=O)c2ccccc2O)c2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)c1.

What is the InChIKey of N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propyl]-2-hydroxybenzamide?

The InChIKey is XBNPXSHJHVQBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrFN5O4/c1-15-5-4-6-16(13-15)18(11-12-29-26(35)19-7-2-3-8-22(19)34)23-24(33-37-32-23)25(31-36)30-17-9-10-21(28)20(27)14-17/h2-10,13-14,18,34,36H,11-12H2,1H3,(H,29,35)(H,30,31).

What are the key properties of N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propyl]-2-hydroxybenzamide?

N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propyl]-2-hydroxybenzamide has a molecular weight of 568.40 g/mol, XLogP of 4.99, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propyl]-2-hydroxybenzamide is sourced from PubChem (CID 136602664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).