(2R)-3-[2-[3-(difluoromethoxy)phenyl]-6-fluoro-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol

C26H21F9N2O3 — CID 89418657

About (2R)-3-[2-[3-(difluoromethoxy)phenyl]-6-fluoro-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol

(2R)-3-[2-[3-(difluoromethoxy)phenyl]-6-fluoro-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 89418657) has the molecular formula C26H21F9N2O3 and a molecular weight of 580.45 g/mol. Its IUPAC name is (2R)-3-[2-[3-(difluoromethoxy)phenyl]-6-fluoro-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: (2R)-3-[2-[3-(difluoromethoxy)phenyl]-6-fluoro-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 89418657
• Molecular Formula: C26H21F9N2O3
• Molecular Weight: 580.45 g/mol
• Exact Mass: 580.14
• IUPAC Name: (2R)-3-[2-[3-(difluoromethoxy)phenyl]-6-fluoro-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
• SMILES: O[C@H](CN1c2ccc(F)cc2N(Cc2cccc(OC(F)(F)F)c2)CC1c1cccc(OC(F)F)c1)C(F)(F)F
• InChI: InChI=1S/C26H21F9N2O3/c27-17-7-8-20-21(11-17)36(12-15-3-1-6-19(9-15)40-26(33,34)35)13-22(37(20)14-23(38)25(30,31)32)16-4-2-5-18(10-16)39-24(28)29/h1-11,22-24,38H,12-14H2/t22?,23-/m1/s1
• InChIKey: HUIMFSDAUXCLFU-OZAIVSQSSA-N
• XLogP: 6.82
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.45
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-[3-(difluoromethoxy)phenyl]-6-fluoro-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of (2R)-3-[2-[3-(difluoromethoxy)phenyl]-6-fluoro-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol (CID 89418657) is (2R)-3-[2-[3-(difluoromethoxy)phenyl]-6-fluoro-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for (2R)-3-[2-[3-(difluoromethoxy)phenyl]-6-fluoro-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for (2R)-3-[2-[3-(difluoromethoxy)phenyl]-6-fluoro-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol is O[C@H](CN1c2ccc(F)cc2N(Cc2cccc(OC(F)(F)F)c2)CC1c1cccc(OC(F)F)c1)C(F)(F)F.

What is the InChIKey of (2R)-3-[2-[3-(difluoromethoxy)phenyl]-6-fluoro-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?

The InChIKey is HUIMFSDAUXCLFU-OZAIVSQSSA-N. The full InChI is InChI=1S/C26H21F9N2O3/c27-17-7-8-20-21(11-17)36(12-15-3-1-6-19(9-15)40-26(33,34)35)13-22(37(20)14-23(38)25(30,31)32)16-4-2-5-18(10-16)39-24(28)29/h1-11,22-24,38H,12-14H2/t22?,23-/m1/s1.

What are the key properties of (2R)-3-[2-[3-(difluoromethoxy)phenyl]-6-fluoro-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?

(2R)-3-[2-[3-(difluoromethoxy)phenyl]-6-fluoro-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 580.45 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[2-[3-(difluoromethoxy)phenyl]-6-fluoro-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 89418657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).