2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C17H20F3N3O2 — CID 124723682

IUPAC2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(C[C@@H]1N[C@@H]2CCCC[C@H]2NC1=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H20F3N3O2/c18-17(19,20)10-5-1-2-6-11(10)22-15(24)9-14-16(25)23-13-8-4-3-7-12(13)21-14/h1-2,5-6,12-14,21H,3-4,7-9H2,(H,22,24)(H,23,25)/t12-,13-,14+/m1/s1
InChIKeyXBTXGKRBJMABOG-MCIONIFRSA-N
MW355.36 g/mol
LogP2.43
Rot. Bonds3

About 2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 124723682) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID124723682
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(C[C@@H]1N[C@@H]2CCCC[C@H]2NC1=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H20F3N3O2/c18-17(19,20)10-5-1-2-6-11(10)22-15(24)9-14-16(25)23-13-8-4-3-7-12(13)21-14/h1-2,5-6,12-14,21H,3-4,7-9H2,(H,22,24)(H,23,25)/t12-,13-,14+/m1/s1
InChIKeyXBTXGKRBJMABOG-MCIONIFRSA-N
XLogP2.43
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methylphenyl)acetamide
CID 11883464
2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methylphenyl)acetamide
CID 1214364
2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenylacetamide
CID 11883430
2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenylacetamide
CID 1214361
2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-phenylsulfanylphenyl)acetamide
CID 41168895
2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide
CID 6586982
2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 7325356
2-(3-oxopiperazin-1-ium-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4067396
2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 40975620
2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 124717068
2-(cycloheptylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 109005582
2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-cyclopropylacetamide
CID 98283702

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 124723682) is 2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(C[C@@H]1N[C@@H]2CCCC[C@H]2NC1=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XBTXGKRBJMABOG-MCIONIFRSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c18-17(19,20)10-5-1-2-6-11(10)22-15(24)9-14-16(25)23-13-8-4-3-7-12(13)21-14/h1-2,5-6,12-14,21H,3-4,7-9H2,(H,22,24)(H,23,25)/t12-,13-,14+/m1/s1.
What are the key properties of 2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 355.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 124723682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).