(4aR,8aR)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C14H16F3N3O — CID 100689550

IUPAC(4aR,8aR)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(c2ccc(C(F)(F)F)cn2)[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C14H16F3N3O/c15-14(16,17)9-5-6-12(18-7-9)20-8-13(21)19-10-3-1-2-4-11(10)20/h5-7,10-11H,1-4,8H2,(H,19,21)/t10-,11-/m1/s1
InChIKeyQNZHLXJQLIRGCU-GHMZBOCLSA-N
MW299.30 g/mol
LogP2.35
Rot. Bonds1

About (4aR,8aR)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

(4aR,8aR)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 100689550) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is (4aR,8aR)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name(4aR,8aR)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID100689550
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name(4aR,8aR)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(c2ccc(C(F)(F)F)cn2)[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C14H16F3N3O/c15-14(16,17)9-5-6-12(18-7-9)20-8-13(21)19-10-3-1-2-4-11(10)20/h5-7,10-11H,1-4,8H2,(H,19,21)/t10-,11-/m1/s1
InChIKeyQNZHLXJQLIRGCU-GHMZBOCLSA-N
XLogP2.35
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,8aR)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one with MolForge

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Related Compounds

4-(2-tert-butylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 86769571
2-[(2R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]acetamide
CID 100689790
1-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]imidazolidin-2-one
CID 95590464
N-ethyl-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]ethanamine
CID 63854935
2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydroisoindole
CID 171327222
8-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane;hydrochloride
CID 67234325
5-cyclopropyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one
CID 66021881
(3S,4R)-3-[(2R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]oxan-4-ol
CID 129352763
3-cyclopentyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-amine
CID 83205345
[(2R,3S)-2-(hydroxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol
CID 164642673
[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]azanium
CID 28873857
(3S,5R)-3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 67046038

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of (4aR,8aR)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 100689550) is (4aR,8aR)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for (4aR,8aR)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for (4aR,8aR)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is O=C1CN(c2ccc(C(F)(F)F)cn2)[C@@H]2CCCC[C@H]2N1.
What is the InChIKey of (4aR,8aR)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is QNZHLXJQLIRGCU-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H16F3N3O/c15-14(16,17)9-5-6-12(18-7-9)20-8-13(21)19-10-3-1-2-4-11(10)20/h5-7,10-11H,1-4,8H2,(H,19,21)/t10-,11-/m1/s1.
What are the key properties of (4aR,8aR)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
(4aR,8aR)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 299.30 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 100689550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).