(2S)-1-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol

C26H31F2N3O2 — CID 93231101

About (2S)-1-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol

(2S)-1-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol (PubChem CID 93231101) has the molecular formula C26H31F2N3O2 and a molecular weight of 455.55 g/mol. Its IUPAC name is (2S)-1-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol
• PubChem CID: 93231101
• Molecular Formula: C26H31F2N3O2
• Molecular Weight: 455.55 g/mol
• Exact Mass: 455.24
• IUPAC Name: (2S)-1-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol
• SMILES: C=CCC[C@H](O)CN(CCC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1
• InChI: InChI=1S/C26H31F2N3O2/c1-4-6-7-23(32)17-30(16-5-2)18-25-19(3)29-31(22-12-8-20(27)9-13-22)26(25)33-24-14-10-21(28)11-15-24/h4,8-15,23,32H,1,5-7,16-18H2,2-3H3/t23-/m0/s1
• InChIKey: ODXKCINEZZBMDG-QHCPKHFHSA-N
• XLogP: 5.79
• TPSA: 50.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.55
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol?

The IUPAC name of (2S)-1-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol (CID 93231101) is (2S)-1-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol.

What is the SMILES notation for (2S)-1-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol?

The canonical SMILES for (2S)-1-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol is C=CCC[C@H](O)CN(CCC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1.

What is the InChIKey of (2S)-1-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol?

The InChIKey is ODXKCINEZZBMDG-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31F2N3O2/c1-4-6-7-23(32)17-30(16-5-2)18-25-19(3)29-31(22-12-8-20(27)9-13-22)26(25)33-24-14-10-21(28)11-15-24/h4,8-15,23,32H,1,5-7,16-18H2,2-3H3/t23-/m0/s1.

What are the key properties of (2S)-1-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol?

(2S)-1-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol has a molecular weight of 455.55 g/mol, XLogP of 5.79, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol is sourced from PubChem (CID 93231101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).