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

C21H21F3N2O3 — CID 71008614

IUPAC(3aR,7aS)-2-(2-hydroxyphenyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C1[C@H]2CN(c3ccccc3O)C[C@H]2CCN1c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O3/c22-21(23,24)13-29-16-7-5-15(6-8-16)26-10-9-14-11-25(12-17(14)20(26)28)18-3-1-2-4-19(18)27/h1-8,14,17,27H,9-13H2/t14-,17+/m1/s1
InChIKeyUTIMXNSQVSYIOG-PBHICJAKSA-N
MW406.40 g/mol
LogP3.82
Rot. Bonds4

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

(3aR,7aS)-2-(2-hydroxyphenyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 71008614) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is (3aR,7aS)-2-(2-hydroxyphenyl)-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-hydroxyphenyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID71008614
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name(3aR,7aS)-2-(2-hydroxyphenyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C1[C@H]2CN(c3ccccc3O)C[C@H]2CCN1c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O3/c22-21(23,24)13-29-16-7-5-15(6-8-16)26-10-9-14-11-25(12-17(14)20(26)28)18-3-1-2-4-19(18)27/h1-8,14,17,27H,9-13H2/t14-,17+/m1/s1
InChIKeyUTIMXNSQVSYIOG-PBHICJAKSA-N
XLogP3.82
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(2-hydroxyphenyl)-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-hydroxyphenyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 71008614) is (3aR,7aS)-2-(2-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is O=C1[C@H]2CN(c3ccccc3O)C[C@H]2CCN1c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of (3aR,7aS)-2-(2-hydroxyphenyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is UTIMXNSQVSYIOG-PBHICJAKSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c22-21(23,24)13-29-16-7-5-15(6-8-16)26-10-9-14-11-25(12-17(14)20(26)28)18-3-1-2-4-19(18)27/h1-8,14,17,27H,9-13H2/t14-,17+/m1/s1.
What are the key properties of (3aR,7aS)-2-(2-hydroxyphenyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aS)-2-(2-hydroxyphenyl)-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 406.40 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(2-hydroxyphenyl)-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 71008614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).