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

C24H20F4N4O3 — CID 67036717

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

3-[3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizin-2-yl]prop-2-enoic acid (PubChem CID 67036717) has the molecular formula C24H20F4N4O3 and a molecular weight of 488.44 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizin-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizin-2-yl]prop-2-enoic acid
• PubChem CID: 67036717
• Molecular Formula: C24H20F4N4O3
• Molecular Weight: 488.44 g/mol
• Exact Mass: 488.15
• IUPAC Name: 3-[3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizin-2-yl]prop-2-enoic acid
• SMILES: CCC(O)(c1cn(Cc2ccn3c(-c4ccc(F)cc4)c(C=CC(=O)O)cc3c2)nn1)C(F)(F)F
• InChI: InChI=1S/C24H20F4N4O3/c1-2-23(35,24(26,27)28)20-14-31(30-29-20)13-15-9-10-32-19(11-15)12-17(5-8-21(33)34)22(32)16-3-6-18(25)7-4-16/h3-12,14,35H,2,13H2,1H3,(H,33,34)
• InChIKey: VULHXXAHSIEQIJ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 92.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.44
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizin-2-yl]prop-2-enoic acid (CID 67036717) is 3-[3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizin-2-yl]prop-2-enoic acid.

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

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

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

The InChIKey is VULHXXAHSIEQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O3/c1-2-23(35,24(26,27)28)20-14-31(30-29-20)13-15-9-10-32-19(11-15)12-17(5-8-21(33)34)22(32)16-3-6-18(25)7-4-16/h3-12,14,35H,2,13H2,1H3,(H,33,34).

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

3-[3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizin-2-yl]prop-2-enoic acid has a molecular weight of 488.44 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 67036717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).