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

C24H25F3N2O3 — CID 71008473

IUPAC(3aS,7aR)-2-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCC(C)c1ccc(C(=O)N2C[C@@H]3CCN(c4ccc(OC(F)(F)F)cc4)C(=O)[C@@H]3C2)cc1
InChIInChI=1S/C24H25F3N2O3/c1-15(2)16-3-5-17(6-4-16)22(30)28-13-18-11-12-29(23(31)21(18)14-28)19-7-9-20(10-8-19)32-24(25,26)27/h3-10,15,18,21H,11-14H2,1-2H3/t18-,21+/m0/s1
InChIKeyUVQXTGZXMGDYMH-GHTZIAJQSA-N
MW446.47 g/mol
LogP4.83
Rot. Bonds4

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

(3aS,7aR)-2-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 71008473) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is (3aS,7aR)-2-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aS,7aR)-2-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID71008473
Molecular FormulaC24H25F3N2O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name(3aS,7aR)-2-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCC(C)c1ccc(C(=O)N2C[C@@H]3CCN(c4ccc(OC(F)(F)F)cc4)C(=O)[C@@H]3C2)cc1
InChIInChI=1S/C24H25F3N2O3/c1-15(2)16-3-5-17(6-4-16)22(30)28-13-18-11-12-29(23(31)21(18)14-28)19-7-9-20(10-8-19)32-24(25,26)27/h3-10,15,18,21H,11-14H2,1-2H3/t18-,21+/m0/s1
InChIKeyUVQXTGZXMGDYMH-GHTZIAJQSA-N
XLogP4.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,7aR)-2-(4-propan-2-ylbenzoyl)-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-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aS,7aR)-2-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 71008473) is (3aS,7aR)-2-(4-propan-2-ylbenzoyl)-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-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aS,7aR)-2-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is CC(C)c1ccc(C(=O)N2C[C@@H]3CCN(c4ccc(OC(F)(F)F)cc4)C(=O)[C@@H]3C2)cc1.
What is the InChIKey of (3aS,7aR)-2-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is UVQXTGZXMGDYMH-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H25F3N2O3/c1-15(2)16-3-5-17(6-4-16)22(30)28-13-18-11-12-29(23(31)21(18)14-28)19-7-9-20(10-8-19)32-24(25,26)27/h3-10,15,18,21H,11-14H2,1-2H3/t18-,21+/m0/s1.
What are the key properties of (3aS,7aR)-2-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aS,7aR)-2-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 446.47 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 71008473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).