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

C27H24F7N3O2 — CID 143583441

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

(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 143583441) has the molecular formula C27H24F7N3O2 and a molecular weight of 555.49 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
• PubChem CID: 143583441
• Molecular Formula: C27H24F7N3O2
• Molecular Weight: 555.49 g/mol
• Exact Mass: 555.18
• IUPAC Name: (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
• SMILES: C[C@@H](O[C@H]1CN2C(=O)CC(c3cn[nH]c3)CC2C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H24F7N3O2/c1-14(16-6-19(26(29,30)31)10-20(7-16)27(32,33)34)39-23-13-37-22(25(23)15-2-4-21(28)5-3-15)8-17(9-24(37)38)18-11-35-36-12-18/h2-7,10-12,14,17,22-23,25H,8-9,13H2,1H3,(H,35,36)/t14-,17?,22?,23+,25?/m1/s1
• InChIKey: HYMVEWVOPCBNLK-GTVLGXSASA-N
• XLogP: 6.60
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.49
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 143583441) is (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

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

The canonical SMILES for (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is C[C@@H](O[C@H]1CN2C(=O)CC(c3cn[nH]c3)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-(1H-pyrazol-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?

The InChIKey is HYMVEWVOPCBNLK-GTVLGXSASA-N. The full InChI is InChI=1S/C27H24F7N3O2/c1-14(16-6-19(26(29,30)31)10-20(7-16)27(32,33)34)39-23-13-37-22(25(23)15-2-4-21(28)5-3-15)8-17(9-24(37)38)18-11-35-36-12-18/h2-7,10-12,14,17,22-23,25H,8-9,13H2,1H3,(H,35,36)/t14-,17?,22?,23+,25?/m1/s1.

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

(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 555.49 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 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-(1H-pyrazol-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 143583441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).