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 78101277

IUPAC1,1,1-trifluoro-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
SMILESCC(C)(O)c1ccc(C2CN(Cc3cccc(OC(F)(F)F)c3)c3ccccc3N2CC(O)C(F)(F)F)cc1
InChIInChI=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
InChIKeyLCGUAZUIXAARQF-UHFFFAOYSA-N
MW554.53 g/mol
LogP6.30
Rot. Bonds7

About 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

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 78101277) has the molecular formula C28H28F6N2O3 and a molecular weight of 554.53 g/mol. Its IUPAC name is 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 Name1,1,1-trifluoro-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
PubChem CID78101277
Molecular FormulaC28H28F6N2O3
Molecular Weight554.53 g/mol
Exact Mass554.20
IUPAC Name1,1,1-trifluoro-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
SMILESCC(C)(O)c1ccc(C2CN(Cc3cccc(OC(F)(F)F)c3)c3ccccc3N2CC(O)C(F)(F)F)cc1
InChIInChI=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
InChIKeyLCGUAZUIXAARQF-UHFFFAOYSA-N
XLogP6.30
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.53
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

Tetrahydroquinoline A
CID 44591717
(2R,alphaS)-3,4-Dihydro-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)-phenyl]-alpha-(trifluoromethyl)-1(2H)-quinolineethanol
CID 17754439
3-(3-(3-ethoxyphenyl)-8-(3-(trifluoromethoxy)phenyl)-2H-benzo[b][1,4]oxazin-4(3H)-yl)-1,1,1-trifluoropropan-2-ol
CID 24767814
3-methyl-1-(3-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-8-(3-(trifluoromethoxy)phenyl)-2H-benzo[b][1,4]oxazin-4(3H)-yl)butan-2-ol
CID 24767852
(S)-1-((S)-3-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-8-(3-(trifluoromethoxy)phenyl)-2H-benzo[b][1,4]oxazin-4(3H)-yl)propan-2-ol
CID 24767858
1(2H)-Quinolineethanol, 3,4-dihydro-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-a-(trifluoromethyl)-, (aS,2R)-
CID 24774836
1,1,1-trifluoro-3-(2-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-5-(4-(trifluoromethoxy)phenyl)-3,4-dihydroquinolin-1(2H)-yl)propan-2-ol
CID 24774923
1,1,1-trifluoro-3-(5-(3-fluorophenyl)-2-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-3,4-dihydroquinolin-1(2H)-yl)propan-2-ol
CID 24774925
1,1,1-trifluoro-3-(5-(3-(trifluoromethoxy)phenyl)-2-(3-(trifluoromethyl)phenyl)-3,4-dihydroquinolin-1(2H)-yl)propan-2-ol
CID 24774927
3-(2,5-bis(3-(trifluoromethoxy)phenyl)-3,4-dihydroquinolin-1(2H)-yl)-1,1,1-trifluoropropan-2-ol
CID 24775099
1-(2,5-bis(3-(trifluoromethoxy)phenyl)-3,4-dihydroquinolin-1(2H)-yl)-3-methylbutan-2-ol
CID 24775283
1-(2,5-bis(3-(trifluoromethoxy)phenyl)-3,4-dihydroquinolin-1(2H)-yl)-3-chloropropan-2-ol
CID 24775284

Frequently Asked Questions

What is the IUPAC name of 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 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 78101277) is 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 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 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)c3ccccc3N2CC(O)C(F)(F)F)cc1.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 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?
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 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 78101277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).