(2R)-1,1,1-trifluoro-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol

C28H28F6N2O3 — CID 89418655

About (2R)-1,1,1-trifluoro-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol

(2R)-1,1,1-trifluoro-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol (PubChem CID 89418655) has the molecular formula C28H28F6N2O3 and a molecular weight of 554.53 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1,1,1-trifluoro-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
• PubChem CID: 89418655
• Molecular Formula: C28H28F6N2O3
• Molecular Weight: 554.53 g/mol
• Exact Mass: 554.20
• IUPAC Name: (2R)-1,1,1-trifluoro-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
• SMILES: CC(C)(O)c1ccc(C2CN(Cc3cccc(OC(F)(F)F)c3)c3ccccc3N2C[C@@H](O)C(F)(F)F)cc1
• InChI: InChI=1S/C28H28F6N2O3/c1-26(2,38)20-12-10-19(11-13-20)24-16-35(15-18-6-5-7-21(14-18)39-28(32,33)34)22-8-3-4-9-23(22)36(24)17-25(37)27(29,30)31/h3-14,24-25,37-38H,15-17H2,1-2H3/t24?,25-/m1/s1
• InChIKey: LCGUAZUIXAARQF-WUBHUQEYSA-N
• XLogP: 6.30
• TPSA: 56.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.53
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-1,1,1-trifluoro-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol (CID 89418655) is (2R)-1,1,1-trifluoro-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol.

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

The canonical SMILES for (2R)-1,1,1-trifluoro-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol is CC(C)(O)c1ccc(C2CN(Cc3cccc(OC(F)(F)F)c3)c3ccccc3N2C[C@@H](O)C(F)(F)F)cc1.

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

The InChIKey is LCGUAZUIXAARQF-WUBHUQEYSA-N. The full InChI is InChI=1S/C28H28F6N2O3/c1-26(2,38)20-12-10-19(11-13-20)24-16-35(15-18-6-5-7-21(14-18)39-28(32,33)34)22-8-3-4-9-23(22)36(24)17-25(37)27(29,30)31/h3-14,24-25,37-38H,15-17H2,1-2H3/t24?,25-/m1/s1.

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

(2R)-1,1,1-trifluoro-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol has a molecular weight of 554.53 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1,1,1-trifluoro-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol is sourced from PubChem (CID 89418655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).