(3S,8aS)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C16H17F3N2O2 — CID 165419643

IUPAC(3S,8aS)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC[C@H]1C(=O)N2CCC[C@H]2C(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N2O2/c1-10-14(22)20-8-2-3-13(20)15(23)21(10)9-11-4-6-12(7-5-11)16(17,18)19/h4-7,10,13H,2-3,8-9H2,1H3/t10-,13-/m0/s1
InChIKeyUWVBPTGSVCVKSH-GWCFXTLKSA-N
MW326.32 g/mol
LogP2.43
Rot. Bonds2

About (3S,8aS)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

(3S,8aS)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 165419643) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is (3S,8aS)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,8aS)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID165419643
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name(3S,8aS)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC[C@H]1C(=O)N2CCC[C@H]2C(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N2O2/c1-10-14(22)20-8-2-3-13(20)15(23)21(10)9-11-4-6-12(7-5-11)16(17,18)19/h4-7,10,13H,2-3,8-9H2,1H3/t10-,13-/m0/s1
InChIKeyUWVBPTGSVCVKSH-GWCFXTLKSA-N
XLogP2.43
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,8aS)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,8aS)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 165419643) is (3S,8aS)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,8aS)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,8aS)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is C[C@H]1C(=O)N2CCC[C@H]2C(=O)N1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3S,8aS)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is UWVBPTGSVCVKSH-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-10-14(22)20-8-2-3-13(20)15(23)21(10)9-11-4-6-12(7-5-11)16(17,18)19/h4-7,10,13H,2-3,8-9H2,1H3/t10-,13-/m0/s1.
What are the key properties of (3S,8aS)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,8aS)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 326.32 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 165419643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).