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

C21H20F4N2O2 — CID 71008918

IUPAC(3aS,7aR)-2-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C1[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]2CCN1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H20F4N2O2/c22-16-3-1-14(2-4-16)11-26-12-15-9-10-27(20(28)19(15)13-26)17-5-7-18(8-6-17)29-21(23,24)25/h1-8,15,19H,9-13H2/t15-,19+/m0/s1
InChIKeyDXVHIIDHQSBIDF-HNAYVOBHSA-N
MW408.40 g/mol
LogP4.21
Rot. Bonds4

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

(3aS,7aR)-2-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 71008918) has the molecular formula C21H20F4N2O2 and a molecular weight of 408.40 g/mol. Its IUPAC name is (3aS,7aR)-2-[(4-fluorophenyl)methyl]-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-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID71008918
Molecular FormulaC21H20F4N2O2
Molecular Weight408.40 g/mol
Exact Mass408.15
IUPAC Name(3aS,7aR)-2-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C1[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]2CCN1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H20F4N2O2/c22-16-3-1-14(2-4-16)11-26-12-15-9-10-27(20(28)19(15)13-26)17-5-7-18(8-6-17)29-21(23,24)25/h1-8,15,19H,9-13H2/t15-,19+/m0/s1
InChIKeyDXVHIIDHQSBIDF-HNAYVOBHSA-N
XLogP4.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,7aR)-2-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)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 (3aS,7aR)-2-[(4-fluorophenyl)methyl]-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-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 71008918) is (3aS,7aR)-2-[(4-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is O=C1[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]2CCN1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3aS,7aR)-2-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is DXVHIIDHQSBIDF-HNAYVOBHSA-N. The full InChI is InChI=1S/C21H20F4N2O2/c22-16-3-1-14(2-4-16)11-26-12-15-9-10-27(20(28)19(15)13-26)17-5-7-18(8-6-17)29-21(23,24)25/h1-8,15,19H,9-13H2/t15-,19+/m0/s1.
What are the key properties of (3aS,7aR)-2-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aS,7aR)-2-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 408.40 g/mol, XLogP of 4.21, 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-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 71008918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).