1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

C17H19F3N2O2 — CID 56870545

IUPAC1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCC1=CC[C@@H]2CN(C(=O)Cn3cc(C(F)(F)F)ccc3=O)C[C@@H]2C1
InChIInChI=1S/C17H19F3N2O2/c1-11-2-3-12-7-21(8-13(12)6-11)16(24)10-22-9-14(17(18,19)20)4-5-15(22)23/h2,4-5,9,12-13H,3,6-8,10H2,1H3/t12-,13+/m1/s1
InChIKeyARONZPGDFMDSQU-OLZOCXBDSA-N
MW340.35 g/mol
LogP2.68
Rot. Bonds2

About 1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 56870545) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is 1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID56870545
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCC1=CC[C@@H]2CN(C(=O)Cn3cc(C(F)(F)F)ccc3=O)C[C@@H]2C1
InChIInChI=1S/C17H19F3N2O2/c1-11-2-3-12-7-21(8-13(12)6-11)16(24)10-22-9-14(17(18,19)20)4-5-15(22)23/h2,4-5,9,12-13H,3,6-8,10H2,1H3/t12-,13+/m1/s1
InChIKeyARONZPGDFMDSQU-OLZOCXBDSA-N
XLogP2.68
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (CID 56870545) is 1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is CC1=CC[C@@H]2CN(C(=O)Cn3cc(C(F)(F)F)ccc3=O)C[C@@H]2C1.
What is the InChIKey of 1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is ARONZPGDFMDSQU-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c1-11-2-3-12-7-21(8-13(12)6-11)16(24)10-22-9-14(17(18,19)20)4-5-15(22)23/h2,4-5,9,12-13H,3,6-8,10H2,1H3/t12-,13+/m1/s1.
What are the key properties of 1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 340.35 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 56870545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).