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

C27H24F6N2O4 — CID 71532157

IUPAC(2R)-3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESO[C@H](CN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)C[C@H]1c1ccc2c(c1)OCCO2)C(F)(F)F
InChIInChI=1S/C27H24F6N2O4/c28-26(29,30)25(36)16-35-21-7-2-1-6-20(21)34(14-17-4-3-5-19(12-17)39-27(31,32)33)15-22(35)18-8-9-23-24(13-18)38-11-10-37-23/h1-9,12-13,22,25,36H,10-11,14-16H2/t22-,25+/m0/s1
InChIKeyBAHNQDFIGRIAQG-WIOPSUGQSA-N
MW554.49 g/mol
LogP5.85
Rot. Bonds6

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

(2R)-3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 71532157) has the molecular formula C27H24F6N2O4 and a molecular weight of 554.49 g/mol. Its IUPAC name is (2R)-3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID71532157
Molecular FormulaC27H24F6N2O4
Molecular Weight554.49 g/mol
Exact Mass554.16
IUPAC Name(2R)-3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESO[C@H](CN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)C[C@H]1c1ccc2c(c1)OCCO2)C(F)(F)F
InChIInChI=1S/C27H24F6N2O4/c28-26(29,30)25(36)16-35-21-7-2-1-6-20(21)34(14-17-4-3-5-19(12-17)39-27(31,32)33)15-22(35)18-8-9-23-24(13-18)38-11-10-37-23/h1-9,12-13,22,25,36H,10-11,14-16H2/t22-,25+/m0/s1
InChIKeyBAHNQDFIGRIAQG-WIOPSUGQSA-N
XLogP5.85
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.49
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol (CID 71532157) is (2R)-3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-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)C[C@H]1c1ccc2c(c1)OCCO2)C(F)(F)F.
What is the InChIKey of (2R)-3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is BAHNQDFIGRIAQG-WIOPSUGQSA-N. The full InChI is InChI=1S/C27H24F6N2O4/c28-26(29,30)25(36)16-35-21-7-2-1-6-20(21)34(14-17-4-3-5-19(12-17)39-27(31,32)33)15-22(35)18-8-9-23-24(13-18)38-11-10-37-23/h1-9,12-13,22,25,36H,10-11,14-16H2/t22-,25+/m0/s1.
What are the key properties of (2R)-3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?
(2R)-3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 554.49 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 71532157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).