(2R)-1,1,1-trifluoro-3-[(2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-2,3-dihydroquinoxalin-1-yl]propan-2-ol

C25H21F7N2O — CID 71531917

About (2R)-1,1,1-trifluoro-3-[(2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-2,3-dihydroquinoxalin-1-yl]propan-2-ol

(2R)-1,1,1-trifluoro-3-[(2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-2,3-dihydroquinoxalin-1-yl]propan-2-ol (PubChem CID 71531917) has the molecular formula C25H21F7N2O and a molecular weight of 498.44 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[(2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-2,3-dihydroquinoxalin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1,1,1-trifluoro-3-[(2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-2,3-dihydroquinoxalin-1-yl]propan-2-ol
• PubChem CID: 71531917
• Molecular Formula: C25H21F7N2O
• Molecular Weight: 498.44 g/mol
• Exact Mass: 498.15
• IUPAC Name: (2R)-1,1,1-trifluoro-3-[(2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-2,3-dihydroquinoxalin-1-yl]propan-2-ol
• SMILES: O[C@H](CN1c2ccccc2N(Cc2cc(F)cc(C(F)(F)F)c2)C[C@H]1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C25H21F7N2O/c26-19-11-16(10-18(12-19)24(27,28)29)13-33-14-22(17-6-2-1-3-7-17)34(15-23(35)25(30,31)32)21-9-5-4-8-20(21)33/h1-12,22-23,35H,13-15H2/t22-,23+/m0/s1
• InChIKey: MSHHSUQTXBEYGY-XZOQPEGZSA-N
• XLogP: 6.34
• TPSA: 26.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.44
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-3-[(2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-2,3-dihydroquinoxalin-1-yl]propan-2-ol?

The IUPAC name of (2R)-1,1,1-trifluoro-3-[(2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-2,3-dihydroquinoxalin-1-yl]propan-2-ol (CID 71531917) is (2R)-1,1,1-trifluoro-3-[(2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-2,3-dihydroquinoxalin-1-yl]propan-2-ol.

What is the SMILES notation for (2R)-1,1,1-trifluoro-3-[(2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-2,3-dihydroquinoxalin-1-yl]propan-2-ol?

The canonical SMILES for (2R)-1,1,1-trifluoro-3-[(2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-2,3-dihydroquinoxalin-1-yl]propan-2-ol is O[C@H](CN1c2ccccc2N(Cc2cc(F)cc(C(F)(F)F)c2)C[C@H]1c1ccccc1)C(F)(F)F.

What is the InChIKey of (2R)-1,1,1-trifluoro-3-[(2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-2,3-dihydroquinoxalin-1-yl]propan-2-ol?

The InChIKey is MSHHSUQTXBEYGY-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H21F7N2O/c26-19-11-16(10-18(12-19)24(27,28)29)13-33-14-22(17-6-2-1-3-7-17)34(15-23(35)25(30,31)32)21-9-5-4-8-20(21)33/h1-12,22-23,35H,13-15H2/t22-,23+/m0/s1.

What are the key properties of (2R)-1,1,1-trifluoro-3-[(2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-2,3-dihydroquinoxalin-1-yl]propan-2-ol?

(2R)-1,1,1-trifluoro-3-[(2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-2,3-dihydroquinoxalin-1-yl]propan-2-ol has a molecular weight of 498.44 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1,1,1-trifluoro-3-[(2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-2,3-dihydroquinoxalin-1-yl]propan-2-ol is sourced from PubChem (CID 71531917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).