(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-fluoro-3-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C29H22F8N2O2 — CID 143583389

About (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-fluoro-3-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-fluoro-3-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 143583389) has the molecular formula C29H22F8N2O2 and a molecular weight of 582.49 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-fluoro-3-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-fluoro-3-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• PubChem CID: 143583389
• Molecular Formula: C29H22F8N2O2
• Molecular Weight: 582.49 g/mol
• Exact Mass: 582.16
• IUPAC Name: (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-fluoro-3-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• SMILES: C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(F)nc3)CC2C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H22F8N2O2/c1-15(18-8-20(28(32,33)34)12-21(9-18)29(35,36)37)41-24-14-39-23(27(24)16-2-5-22(30)6-3-16)10-19(11-26(39)40)17-4-7-25(31)38-13-17/h2-9,11-13,15,23-24,27H,10,14H2,1H3/t15-,23?,24+,27?/m1/s1
• InChIKey: QPNGKAXHHBXZSO-FVFDAKOPSA-N
• XLogP: 7.33
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.49
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-fluoro-3-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The IUPAC name of (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-fluoro-3-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 143583389) is (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-fluoro-3-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

What is the SMILES notation for (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-fluoro-3-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The canonical SMILES for (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-fluoro-3-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(F)nc3)CC2C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-fluoro-3-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The InChIKey is QPNGKAXHHBXZSO-FVFDAKOPSA-N. The full InChI is InChI=1S/C29H22F8N2O2/c1-15(18-8-20(28(32,33)34)12-21(9-18)29(35,36)37)41-24-14-39-23(27(24)16-2-5-22(30)6-3-16)10-19(11-26(39)40)17-4-7-25(31)38-13-17/h2-9,11-13,15,23-24,27H,10,14H2,1H3/t15-,23?,24+,27?/m1/s1.

What are the key properties of (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-fluoro-3-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-fluoro-3-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 582.49 g/mol, XLogP of 7.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(6-fluoro-3-pyridinyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 143583389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).