(2R)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol

C27H20F12N2O2 — CID 154488408

About (2R)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol

(2R)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 154488408) has the molecular formula C27H20F12N2O2 and a molecular weight of 632.45 g/mol. Its IUPAC name is (2R)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: (2R)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 154488408
• Molecular Formula: C27H20F12N2O2
• Molecular Weight: 632.45 g/mol
• Exact Mass: 632.13
• IUPAC Name: (2R)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
• SMILES: O[C@H](CN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)CC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F
• InChI: InChI=1S/C27H20F12N2O2/c28-24(29,30)17-9-16(10-18(11-17)25(31,32)33)22-13-40(12-15-4-3-5-19(8-15)43-27(37,38)39)20-6-1-2-7-21(20)41(22)14-23(42)26(34,35)36/h1-11,22-23,42H,12-14H2/t22?,23-/m1/s1
• InChIKey: TVORNQUPFLONRE-OZAIVSQSSA-N
• XLogP: 8.11
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.45
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol (CID 154488408) is (2R)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-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-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for (2R)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol is O[C@H](CN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)CC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F.

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

The InChIKey is TVORNQUPFLONRE-OZAIVSQSSA-N. The full InChI is InChI=1S/C27H20F12N2O2/c28-24(29,30)17-9-16(10-18(11-17)25(31,32)33)22-13-40(12-15-4-3-5-19(8-15)43-27(37,38)39)20-6-1-2-7-21(20)41(22)14-23(42)26(34,35)36/h1-11,22-23,42H,12-14H2/t22?,23-/m1/s1.

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

(2R)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 632.45 g/mol, XLogP of 8.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 154488408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).