[3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizin-2-yl]methyl methanesulfonate

C23H22F4N4O4S — CID 86675463

About [3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizin-2-yl]methyl methanesulfonate

[3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizin-2-yl]methyl methanesulfonate (PubChem CID 86675463) has the molecular formula C23H22F4N4O4S and a molecular weight of 526.51 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizin-2-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizin-2-yl]methyl methanesulfonate
• PubChem CID: 86675463
• Molecular Formula: C23H22F4N4O4S
• Molecular Weight: 526.51 g/mol
• Exact Mass: 526.13
• IUPAC Name: [3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizin-2-yl]methyl methanesulfonate
• SMILES: CCC(O)(c1cn(Cc2ccn3c(-c4ccc(F)cc4)c(COS(C)(=O)=O)cc3c2)nn1)C(F)(F)F
• InChI: InChI=1S/C23H22F4N4O4S/c1-3-22(32,23(25,26)27)20-13-30(29-28-20)12-15-8-9-31-19(10-15)11-17(14-35-36(2,33)34)21(31)16-4-6-18(24)7-5-16/h4-11,13,32H,3,12,14H2,1-2H3
• InChIKey: LNMVKDIHMLWBJN-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 98.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.51
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizin-2-yl]methyl methanesulfonate?

The IUPAC name of [3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizin-2-yl]methyl methanesulfonate (CID 86675463) is [3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizin-2-yl]methyl methanesulfonate.

What is the SMILES notation for [3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizin-2-yl]methyl methanesulfonate?

The canonical SMILES for [3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizin-2-yl]methyl methanesulfonate is CCC(O)(c1cn(Cc2ccn3c(-c4ccc(F)cc4)c(COS(C)(=O)=O)cc3c2)nn1)C(F)(F)F.

What is the InChIKey of [3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizin-2-yl]methyl methanesulfonate?

The InChIKey is LNMVKDIHMLWBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O4S/c1-3-22(32,23(25,26)27)20-13-30(29-28-20)12-15-8-9-31-19(10-15)11-17(14-35-36(2,33)34)21(31)16-4-6-18(24)7-5-16/h4-11,13,32H,3,12,14H2,1-2H3.

What are the key properties of [3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizin-2-yl]methyl methanesulfonate?

[3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizin-2-yl]methyl methanesulfonate has a molecular weight of 526.51 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 86675463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).