(5S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5-(methylamino)hexane-2,4-dione

C23H22F7NO3 — CID 59083021

About (5S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5-(methylamino)hexane-2,4-dione

(5S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5-(methylamino)hexane-2,4-dione (PubChem CID 59083021) has the molecular formula C23H22F7NO3 and a molecular weight of 493.42 g/mol. Its IUPAC name is (5S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5-(methylamino)hexane-2,4-dione.

Molecular Properties

• Compound Name: (5S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5-(methylamino)hexane-2,4-dione
• PubChem CID: 59083021
• Molecular Formula: C23H22F7NO3
• Molecular Weight: 493.42 g/mol
• Exact Mass: 493.15
• IUPAC Name: (5S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5-(methylamino)hexane-2,4-dione
• SMILES: CN[C@@](CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(C(=O)CC(C)=O)c1ccc(F)cc1
• InChI: InChI=1S/C23H22F7NO3/c1-13(32)8-20(33)21(31-3,16-4-6-19(24)7-5-16)12-34-14(2)15-9-17(22(25,26)27)11-18(10-15)23(28,29)30/h4-7,9-11,14,31H,8,12H2,1-3H3/t14-,21-/m1/s1
• InChIKey: FANVVBORRJHKAA-SPLOXXLWSA-N
• XLogP: 5.60
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.42
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5-(methylamino)hexane-2,4-dione?

The IUPAC name of (5S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5-(methylamino)hexane-2,4-dione (CID 59083021) is (5S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5-(methylamino)hexane-2,4-dione.

What is the SMILES notation for (5S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5-(methylamino)hexane-2,4-dione?

The canonical SMILES for (5S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5-(methylamino)hexane-2,4-dione is CN[C@@](CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(C(=O)CC(C)=O)c1ccc(F)cc1.

What is the InChIKey of (5S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5-(methylamino)hexane-2,4-dione?

The InChIKey is FANVVBORRJHKAA-SPLOXXLWSA-N. The full InChI is InChI=1S/C23H22F7NO3/c1-13(32)8-20(33)21(31-3,16-4-6-19(24)7-5-16)12-34-14(2)15-9-17(22(25,26)27)11-18(10-15)23(28,29)30/h4-7,9-11,14,31H,8,12H2,1-3H3/t14-,21-/m1/s1.

What are the key properties of (5S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5-(methylamino)hexane-2,4-dione?

(5S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5-(methylamino)hexane-2,4-dione has a molecular weight of 493.42 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5-(methylamino)hexane-2,4-dione is sourced from PubChem (CID 59083021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).