(2R,8aS)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1,3-oxazol-2-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C27H23F5N2O3 — CID 70956341

About (2R,8aS)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1,3-oxazol-2-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(2R,8aS)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1,3-oxazol-2-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 70956341) has the molecular formula C27H23F5N2O3 and a molecular weight of 518.48 g/mol. Its IUPAC name is (2R,8aS)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1,3-oxazol-2-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (2R,8aS)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1,3-oxazol-2-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• PubChem CID: 70956341
• Molecular Formula: C27H23F5N2O3
• Molecular Weight: 518.48 g/mol
• Exact Mass: 518.16
• IUPAC Name: (2R,8aS)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1,3-oxazol-2-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• SMILES: C[C@@H](O[C@H]1CN2C(=O)C=C(c3ncco3)C[C@H]2C1c1ccc(F)cc1)c1cc(CF)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H23F5N2O3/c1-15(18-8-16(13-28)9-20(10-18)27(30,31)32)37-23-14-34-22(25(23)17-2-4-21(29)5-3-17)11-19(12-24(34)35)26-33-6-7-36-26/h2-10,12,15,22-23,25H,11,13-14H2,1H3/t15-,22+,23+,25?/m1/s1
• InChIKey: ISKZKZQXBZJGDT-YBFUDFMSSA-N
• XLogP: 6.23
• TPSA: 55.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R,8aS)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1,3-oxazol-2-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The IUPAC name of (2R,8aS)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1,3-oxazol-2-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 70956341) is (2R,8aS)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1,3-oxazol-2-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

What is the SMILES notation for (2R,8aS)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1,3-oxazol-2-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The canonical SMILES for (2R,8aS)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1,3-oxazol-2-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is C[C@@H](O[C@H]1CN2C(=O)C=C(c3ncco3)C[C@H]2C1c1ccc(F)cc1)c1cc(CF)cc(C(F)(F)F)c1.

What is the InChIKey of (2R,8aS)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1,3-oxazol-2-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The InChIKey is ISKZKZQXBZJGDT-YBFUDFMSSA-N. The full InChI is InChI=1S/C27H23F5N2O3/c1-15(18-8-16(13-28)9-20(10-18)27(30,31)32)37-23-14-34-22(25(23)17-2-4-21(29)5-3-17)11-19(12-24(34)35)26-33-6-7-36-26/h2-10,12,15,22-23,25H,11,13-14H2,1H3/t15-,22+,23+,25?/m1/s1.

What are the key properties of (2R,8aS)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1,3-oxazol-2-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

(2R,8aS)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1,3-oxazol-2-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 518.48 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,8aS)-2-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1,3-oxazol-2-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 70956341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).