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

C31H26F6N2O2 — CID 89418651

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

(2R)-1,1,1-trifluoro-3-[2-(3-phenylphenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol (PubChem CID 89418651) has the molecular formula C31H26F6N2O2 and a molecular weight of 572.55 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[2-(3-phenylphenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1,1,1-trifluoro-3-[2-(3-phenylphenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
• PubChem CID: 89418651
• Molecular Formula: C31H26F6N2O2
• Molecular Weight: 572.55 g/mol
• Exact Mass: 572.19
• IUPAC Name: (2R)-1,1,1-trifluoro-3-[2-(3-phenylphenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
• SMILES: O[C@H](CN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)CC1c1cccc(-c2ccccc2)c1)C(F)(F)F
• InChI: InChI=1S/C31H26F6N2O2/c32-30(33,34)29(40)20-39-27-15-5-4-14-26(27)38(18-21-8-6-13-25(16-21)41-31(35,36)37)19-28(39)24-12-7-11-23(17-24)22-9-2-1-3-10-22/h1-17,28-29,40H,18-20H2/t28?,29-/m1/s1
• InChIKey: XRYLIZKPFBULDD-YPJJGMIRSA-N
• XLogP: 7.74
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.55
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-1,1,1-trifluoro-3-[2-(3-phenylphenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol (CID 89418651) is (2R)-1,1,1-trifluoro-3-[2-(3-phenylphenyl)-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-(3-phenylphenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol?

The canonical SMILES for (2R)-1,1,1-trifluoro-3-[2-(3-phenylphenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol is O[C@H](CN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)CC1c1cccc(-c2ccccc2)c1)C(F)(F)F.

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

The InChIKey is XRYLIZKPFBULDD-YPJJGMIRSA-N. The full InChI is InChI=1S/C31H26F6N2O2/c32-30(33,34)29(40)20-39-27-15-5-4-14-26(27)38(18-21-8-6-13-25(16-21)41-31(35,36)37)19-28(39)24-12-7-11-23(17-24)22-9-2-1-3-10-22/h1-17,28-29,40H,18-20H2/t28?,29-/m1/s1.

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

(2R)-1,1,1-trifluoro-3-[2-(3-phenylphenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol has a molecular weight of 572.55 g/mol, XLogP of 7.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1,1,1-trifluoro-3-[2-(3-phenylphenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol is sourced from PubChem (CID 89418651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).