(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1-(3,3,3-trifluoropropyl)-2,3-dihydroquinoxaline

C27H24F6N2O3 — CID 144537667

IUPAC(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1-(3,3,3-trifluoropropyl)-2,3-dihydroquinoxaline
SMILESFC(F)(F)CCN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)C[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H24F6N2O3/c28-26(29,30)10-11-35-22-7-2-1-6-21(22)34(16-18-4-3-5-20(14-18)38-27(31,32)33)17-23(35)19-8-9-24-25(15-19)37-13-12-36-24/h1-9,14-15,23H,10-13,16-17H2/t23-/m0/s1
InChIKeyRXPVMXLLONGTNH-QHCPKHFHSA-N
MW538.49 g/mol
LogP6.88
Rot. Bonds6

About (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1-(3,3,3-trifluoropropyl)-2,3-dihydroquinoxaline

(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1-(3,3,3-trifluoropropyl)-2,3-dihydroquinoxaline (PubChem CID 144537667) has the molecular formula C27H24F6N2O3 and a molecular weight of 538.49 g/mol. Its IUPAC name is (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1-(3,3,3-trifluoropropyl)-2,3-dihydroquinoxaline.

Molecular Properties

Compound Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1-(3,3,3-trifluoropropyl)-2,3-dihydroquinoxaline
PubChem CID144537667
Molecular FormulaC27H24F6N2O3
Molecular Weight538.49 g/mol
Exact Mass538.17
IUPAC Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1-(3,3,3-trifluoropropyl)-2,3-dihydroquinoxaline
SMILESFC(F)(F)CCN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)C[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H24F6N2O3/c28-26(29,30)10-11-35-22-7-2-1-6-21(22)34(16-18-4-3-5-20(14-18)38-27(31,32)33)17-23(35)19-8-9-24-25(15-19)37-13-12-36-24/h1-9,14-15,23H,10-13,16-17H2/t23-/m0/s1
InChIKeyRXPVMXLLONGTNH-QHCPKHFHSA-N
XLogP6.88
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.49
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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
3-[2-(2,5-dimethylpyrazol-3-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
CID 78101111
1'-[[3-(trifluoromethoxy)phenyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 59352440
3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione
CID 70101920
9-[[3-(trifluoromethoxy)phenyl]methyl]-2-(3,3,3-trifluoropropyl)-6-oxa-2,9-diazaspiro[3.6]decan-8-one
CID 134805763
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide
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1-[(2S)-4-methylmorpholin-2-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 95160740
(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42525468
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CID 103840745
4-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide
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CID 134805514

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1-(3,3,3-trifluoropropyl)-2,3-dihydroquinoxaline?
The IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1-(3,3,3-trifluoropropyl)-2,3-dihydroquinoxaline (CID 144537667) is (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1-(3,3,3-trifluoropropyl)-2,3-dihydroquinoxaline.
What is the SMILES notation for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1-(3,3,3-trifluoropropyl)-2,3-dihydroquinoxaline?
The canonical SMILES for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1-(3,3,3-trifluoropropyl)-2,3-dihydroquinoxaline is FC(F)(F)CCN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)C[C@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1-(3,3,3-trifluoropropyl)-2,3-dihydroquinoxaline?
The InChIKey is RXPVMXLLONGTNH-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H24F6N2O3/c28-26(29,30)10-11-35-22-7-2-1-6-21(22)34(16-18-4-3-5-20(14-18)38-27(31,32)33)17-23(35)19-8-9-24-25(15-19)37-13-12-36-24/h1-9,14-15,23H,10-13,16-17H2/t23-/m0/s1.
What are the key properties of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1-(3,3,3-trifluoropropyl)-2,3-dihydroquinoxaline?
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1-(3,3,3-trifluoropropyl)-2,3-dihydroquinoxaline has a molecular weight of 538.49 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1-(3,3,3-trifluoropropyl)-2,3-dihydroquinoxaline is sourced from PubChem (CID 144537667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).