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

C28H24F7N3O2 — CID 89135478

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

(2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 89135478) has the molecular formula C28H24F7N3O2 and a molecular weight of 567.51 g/mol. Its IUPAC name is (2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• PubChem CID: 89135478
• Molecular Formula: C28H24F7N3O2
• Molecular Weight: 567.51 g/mol
• Exact Mass: 567.18
• IUPAC Name: (2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• SMILES: CC(O[C@H]1CN2C(=O)C=C(c3cnn(C)c3)CC2C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H24F7N3O2/c1-15(17-7-20(27(30,31)32)11-21(8-17)28(33,34)35)40-24-14-38-23(26(24)16-3-5-22(29)6-4-16)9-18(10-25(38)39)19-12-36-37(2)13-19/h3-8,10-13,15,23-24,26H,9,14H2,1-2H3/t15?,23?,24-,26?/m0/s1
• InChIKey: JYKUBOMZRYPVJA-KEJVAESDSA-N
• XLogP: 6.52
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.51
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 89135478) is (2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

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

The canonical SMILES for (2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is CC(O[C@H]1CN2C(=O)C=C(c3cnn(C)c3)CC2C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is JYKUBOMZRYPVJA-KEJVAESDSA-N. The full InChI is InChI=1S/C28H24F7N3O2/c1-15(17-7-20(27(30,31)32)11-21(8-17)28(33,34)35)40-24-14-38-23(26(24)16-3-5-22(29)6-4-16)9-18(10-25(38)39)19-12-36-37(2)13-19/h3-8,10-13,15,23-24,26H,9,14H2,1-2H3/t15?,23?,24-,26?/m0/s1.

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

(2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 567.51 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 89135478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).