[(10bR)-9-anilino-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate

C20H15F6N3O3 — CID 87540612

IUPAC[(10bR)-9-anilino-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate
SMILESO=C1c2c(cc(Nc3ccccc3)cc2C(F)(F)F)[C@@H]2C(OC(=O)C(F)(F)F)NCCN12
InChIInChI=1S/C20H15F6N3O3/c21-19(22,23)13-9-11(28-10-4-2-1-3-5-10)8-12-14(13)17(30)29-7-6-27-16(15(12)29)32-18(31)20(24,25)26/h1-5,8-9,15-16,27-28H,6-7H2/t15-,16?/m1/s1
InChIKeyXRTXEVNNTWLJBK-AAFJCEBUSA-N
MW459.35 g/mol
LogP3.98
Rot. Bonds3

About [(10bR)-9-anilino-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate

[(10bR)-9-anilino-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87540612) has the molecular formula C20H15F6N3O3 and a molecular weight of 459.35 g/mol. Its IUPAC name is [(10bR)-9-anilino-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(10bR)-9-anilino-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate
PubChem CID87540612
Molecular FormulaC20H15F6N3O3
Molecular Weight459.35 g/mol
Exact Mass459.10
IUPAC Name[(10bR)-9-anilino-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate
SMILESO=C1c2c(cc(Nc3ccccc3)cc2C(F)(F)F)[C@@H]2C(OC(=O)C(F)(F)F)NCCN12
InChIInChI=1S/C20H15F6N3O3/c21-19(22,23)13-9-11(28-10-4-2-1-3-5-10)8-12-14(13)17(30)29-7-6-27-16(15(12)29)32-18(31)20(24,25)26/h1-5,8-9,15-16,27-28H,6-7H2/t15-,16?/m1/s1
InChIKeyXRTXEVNNTWLJBK-AAFJCEBUSA-N
XLogP3.98
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(10bR)-9-anilino-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(10bR)-9-anilino-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(10bR)-9-anilino-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate (CID 87540612) is [(10bR)-9-anilino-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(10bR)-9-anilino-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(10bR)-9-anilino-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate is O=C1c2c(cc(Nc3ccccc3)cc2C(F)(F)F)[C@@H]2C(OC(=O)C(F)(F)F)NCCN12.
What is the InChIKey of [(10bR)-9-anilino-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is XRTXEVNNTWLJBK-AAFJCEBUSA-N. The full InChI is InChI=1S/C20H15F6N3O3/c21-19(22,23)13-9-11(28-10-4-2-1-3-5-10)8-12-14(13)17(30)29-7-6-27-16(15(12)29)32-18(31)20(24,25)26/h1-5,8-9,15-16,27-28H,6-7H2/t15-,16?/m1/s1.
What are the key properties of [(10bR)-9-anilino-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate?
[(10bR)-9-anilino-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 459.35 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(10bR)-9-anilino-6-oxo-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87540612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).