8-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-5-carboxamide

C24H18F9N3O2S — CID 53252921

About 8-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-5-carboxamide

8-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-5-carboxamide (PubChem CID 53252921) has the molecular formula C24H18F9N3O2S and a molecular weight of 583.48 g/mol. Its IUPAC name is 8-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-5-carboxamide.

Molecular Properties

• Compound Name: 8-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-5-carboxamide
• PubChem CID: 53252921
• Molecular Formula: C24H18F9N3O2S
• Molecular Weight: 583.48 g/mol
• Exact Mass: 583.10
• IUPAC Name: 8-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-5-carboxamide
• SMILES: CSCCNC(=O)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2cccn12
• InChI: InChI=1S/C24H18F9N3O2S/c1-39-8-6-34-20(37)19-5-4-16(18-3-2-7-36(18)19)17-12-21(38-35-17,24(31,32)33)13-9-14(22(25,26)27)11-15(10-13)23(28,29)30/h2-5,7,9-11H,6,8,12H2,1H3,(H,34,37)
• InChIKey: JSOVCIOVGLSZGP-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 55.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.48
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-5-carboxamide?

The IUPAC name of 8-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-5-carboxamide (CID 53252921) is 8-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-5-carboxamide.

What is the SMILES notation for 8-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-5-carboxamide?

The canonical SMILES for 8-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-5-carboxamide is CSCCNC(=O)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2cccn12.

What is the InChIKey of 8-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-5-carboxamide?

The InChIKey is JSOVCIOVGLSZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F9N3O2S/c1-39-8-6-34-20(37)19-5-4-16(18-3-2-7-36(18)19)17-12-21(38-35-17,24(31,32)33)13-9-14(22(25,26)27)11-15(10-13)23(28,29)30/h2-5,7,9-11H,6,8,12H2,1H3,(H,34,37).

What are the key properties of 8-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-5-carboxamide?

8-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-5-carboxamide has a molecular weight of 583.48 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-5-carboxamide is sourced from PubChem (CID 53252921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).