1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroquinoxalin-1-yl]ethanone

C18H18F3N3O — CID 118079795

IUPAC1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2N(Cc2ccc(C(F)(F)F)nc2)C[C@@H]1C
InChIInChI=1S/C18H18F3N3O/c1-12-10-23(11-14-7-8-17(22-9-14)18(19,20)21)15-5-3-4-6-16(15)24(12)13(2)25/h3-9,12H,10-11H2,1-2H3/t12-/m0/s1
InChIKeyFBBUHXYPRXAWBG-LBPRGKRZSA-N
MW349.36 g/mol
LogP3.86
Rot. Bonds2

About 1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 118079795) has the molecular formula C18H18F3N3O and a molecular weight of 349.36 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID118079795
Molecular FormulaC18H18F3N3O
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2N(Cc2ccc(C(F)(F)F)nc2)C[C@@H]1C
InChIInChI=1S/C18H18F3N3O/c1-12-10-23(11-14-7-8-17(22-9-14)18(19,20)21)15-5-3-4-6-16(15)24(12)13(2)25/h3-9,12H,10-11H2,1-2H3/t12-/m0/s1
InChIKeyFBBUHXYPRXAWBG-LBPRGKRZSA-N
XLogP3.86
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroquinoxalin-1-yl]ethanone (CID 118079795) is 1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccccc2N(Cc2ccc(C(F)(F)F)nc2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is FBBUHXYPRXAWBG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18F3N3O/c1-12-10-23(11-14-7-8-17(22-9-14)18(19,20)21)15-5-3-4-6-16(15)24(12)13(2)25/h3-9,12H,10-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 349.36 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 118079795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).