(3aR,7aS)-2-(2-phenylacetyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C23H23F3N2O3 — CID 71009010

IUPAC(3aR,7aS)-2-(2-phenylacetyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C(Cc1ccccc1)N1C[C@H]2CCN(c3ccc(OCC(F)(F)F)cc3)C(=O)[C@H]2C1
InChIInChI=1S/C23H23F3N2O3/c24-23(25,26)15-31-19-8-6-18(7-9-19)28-11-10-17-13-27(14-20(17)22(28)30)21(29)12-16-4-2-1-3-5-16/h1-9,17,20H,10-15H2/t17-,20+/m1/s1
InChIKeyXFKOHUCULTTYHN-XLIONFOSSA-N
MW432.44 g/mol
LogP3.68
Rot. Bonds5

About (3aR,7aS)-2-(2-phenylacetyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

(3aR,7aS)-2-(2-phenylacetyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 71009010) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is (3aR,7aS)-2-(2-phenylacetyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aR,7aS)-2-(2-phenylacetyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID71009010
Molecular FormulaC23H23F3N2O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Name(3aR,7aS)-2-(2-phenylacetyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C(Cc1ccccc1)N1C[C@H]2CCN(c3ccc(OCC(F)(F)F)cc3)C(=O)[C@H]2C1
InChIInChI=1S/C23H23F3N2O3/c24-23(25,26)15-31-19-8-6-18(7-9-19)28-11-10-17-13-27(14-20(17)22(28)30)21(29)12-16-4-2-1-3-5-16/h1-9,17,20H,10-15H2/t17-,20+/m1/s1
InChIKeyXFKOHUCULTTYHN-XLIONFOSSA-N
XLogP3.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,7aS)-2-(2-phenylacetyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(2-phenylacetyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aR,7aS)-2-(2-phenylacetyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 71009010) is (3aR,7aS)-2-(2-phenylacetyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aR,7aS)-2-(2-phenylacetyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aR,7aS)-2-(2-phenylacetyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is O=C(Cc1ccccc1)N1C[C@H]2CCN(c3ccc(OCC(F)(F)F)cc3)C(=O)[C@H]2C1.
What is the InChIKey of (3aR,7aS)-2-(2-phenylacetyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is XFKOHUCULTTYHN-XLIONFOSSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c24-23(25,26)15-31-19-8-6-18(7-9-19)28-11-10-17-13-27(14-20(17)22(28)30)21(29)12-16-4-2-1-3-5-16/h1-9,17,20H,10-15H2/t17-,20+/m1/s1.
What are the key properties of (3aR,7aS)-2-(2-phenylacetyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aS)-2-(2-phenylacetyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 432.44 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(2-phenylacetyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 71009010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).