1-[4-[(2-bromophenyl)methoxyimino]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

C23H24BrF2N5O2 — CID 46844035

About 1-[4-[(2-bromophenyl)methoxyimino]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

1-[4-[(2-bromophenyl)methoxyimino]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 46844035) has the molecular formula C23H24BrF2N5O2 and a molecular weight of 520.38 g/mol. Its IUPAC name is 1-[4-[(2-bromophenyl)methoxyimino]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[(2-bromophenyl)methoxyimino]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
• PubChem CID: 46844035
• Molecular Formula: C23H24BrF2N5O2
• Molecular Weight: 520.38 g/mol
• Exact Mass: 519.11
• IUPAC Name: 1-[4-[(2-bromophenyl)methoxyimino]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
• SMILES: OC(CN1CCC(=NOCc2ccccc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C23H24BrF2N5O2/c24-21-4-2-1-3-17(21)12-33-29-19-7-9-30(10-8-19)13-23(32,14-31-16-27-15-28-31)20-6-5-18(25)11-22(20)26/h1-6,11,15-16,32H,7-10,12-14H2
• InChIKey: HLOCDYSFCSCTCF-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 75.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.38
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-bromophenyl)methoxyimino]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?

The IUPAC name of 1-[4-[(2-bromophenyl)methoxyimino]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 46844035) is 1-[4-[(2-bromophenyl)methoxyimino]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

What is the SMILES notation for 1-[4-[(2-bromophenyl)methoxyimino]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?

The canonical SMILES for 1-[4-[(2-bromophenyl)methoxyimino]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(CN1CCC(=NOCc2ccccc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 1-[4-[(2-bromophenyl)methoxyimino]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?

The InChIKey is HLOCDYSFCSCTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrF2N5O2/c24-21-4-2-1-3-17(21)12-33-29-19-7-9-30(10-8-19)13-23(32,14-31-16-27-15-28-31)20-6-5-18(25)11-22(20)26/h1-6,11,15-16,32H,7-10,12-14H2.

What are the key properties of 1-[4-[(2-bromophenyl)methoxyimino]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?

1-[4-[(2-bromophenyl)methoxyimino]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 520.38 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-bromophenyl)methoxyimino]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 46844035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).