N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxycyclohexyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide

C19H22BrFN8O3 — CID 166635447

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxycyclohexyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxycyclohexyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 166635447) has the molecular formula C19H22BrFN8O3 and a molecular weight of 509.34 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxycyclohexyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxycyclohexyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 166635447
• Molecular Formula: C19H22BrFN8O3
• Molecular Weight: 509.34 g/mol
• Exact Mass: 508.10
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxycyclohexyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: ON/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCCn1cc(C2(O)CCCCC2)nn1
• InChI: InChI=1S/C19H22BrFN8O3/c20-13-10-12(4-5-14(13)21)23-18(25-31)16-17(27-32-26-16)22-8-9-29-11-15(24-28-29)19(30)6-2-1-3-7-19/h4-5,10-11,30-31H,1-3,6-9H2,(H,22,27)(H,23,25)
• InChIKey: WCQVJFBGCFNOBE-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 146.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.34
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxycyclohexyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxycyclohexyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 166635447) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxycyclohexyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxycyclohexyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxycyclohexyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is ON/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCCn1cc(C2(O)CCCCC2)nn1.

What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxycyclohexyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is WCQVJFBGCFNOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrFN8O3/c20-13-10-12(4-5-14(13)21)23-18(25-31)16-17(27-32-26-16)22-8-9-29-11-15(24-28-29)19(30)6-2-1-3-7-19/h4-5,10-11,30-31H,1-3,6-9H2,(H,22,27)(H,23,25).

What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxycyclohexyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxycyclohexyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 509.34 g/mol, XLogP of 2.88, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxycyclohexyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 166635447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).