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

C22H21F3N2O3 — CID 71008797

IUPAC(3aS,7aR)-2-(2-phenylacetyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C(Cc1ccccc1)N1C[C@@H]2CCN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C22H21F3N2O3/c23-22(24,25)30-18-8-6-17(7-9-18)27-11-10-16-13-26(14-19(16)21(27)29)20(28)12-15-4-2-1-3-5-15/h1-9,16,19H,10-14H2/t16-,19+/m0/s1
InChIKeyHTXFDSBQYUYZIF-QFBILLFUSA-N
MW418.42 g/mol
LogP3.64
Rot. Bonds4

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

(3aS,7aR)-2-(2-phenylacetyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 71008797) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is (3aS,7aR)-2-(2-phenylacetyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aS,7aR)-2-(2-phenylacetyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID71008797
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name(3aS,7aR)-2-(2-phenylacetyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C(Cc1ccccc1)N1C[C@@H]2CCN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C22H21F3N2O3/c23-22(24,25)30-18-8-6-17(7-9-18)27-11-10-16-13-26(14-19(16)21(27)29)20(28)12-15-4-2-1-3-5-15/h1-9,16,19H,10-14H2/t16-,19+/m0/s1
InChIKeyHTXFDSBQYUYZIF-QFBILLFUSA-N
XLogP3.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-(2-phenylacetyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aS,7aR)-2-(2-phenylacetyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 71008797) is (3aS,7aR)-2-(2-phenylacetyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aS,7aR)-2-(2-phenylacetyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aS,7aR)-2-(2-phenylacetyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is O=C(Cc1ccccc1)N1C[C@@H]2CCN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,7aR)-2-(2-phenylacetyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is HTXFDSBQYUYZIF-QFBILLFUSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c23-22(24,25)30-18-8-6-17(7-9-18)27-11-10-16-13-26(14-19(16)21(27)29)20(28)12-15-4-2-1-3-5-15/h1-9,16,19H,10-14H2/t16-,19+/m0/s1.
What are the key properties of (3aS,7aR)-2-(2-phenylacetyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aS,7aR)-2-(2-phenylacetyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 418.42 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(2-phenylacetyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 71008797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).