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

C19H23F3N2O3 — CID 71008808

IUPAC(3aS,7aR)-2-(3-methylbutanoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCC(C)CC(=O)N1C[C@@H]2CCN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C19H23F3N2O3/c1-12(2)9-17(25)23-10-13-7-8-24(18(26)16(13)11-23)14-3-5-15(6-4-14)27-19(20,21)22/h3-6,12-13,16H,7-11H2,1-2H3/t13-,16+/m0/s1
InChIKeyFIADIBYFRWITEN-XJKSGUPXSA-N
MW384.40 g/mol
LogP3.44
Rot. Bonds4

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

(3aS,7aR)-2-(3-methylbutanoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 71008808) has the molecular formula C19H23F3N2O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is (3aS,7aR)-2-(3-methylbutanoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aS,7aR)-2-(3-methylbutanoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID71008808
Molecular FormulaC19H23F3N2O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC Name(3aS,7aR)-2-(3-methylbutanoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCC(C)CC(=O)N1C[C@@H]2CCN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C19H23F3N2O3/c1-12(2)9-17(25)23-10-13-7-8-24(18(26)16(13)11-23)14-3-5-15(6-4-14)27-19(20,21)22/h3-6,12-13,16H,7-11H2,1-2H3/t13-,16+/m0/s1
InChIKeyFIADIBYFRWITEN-XJKSGUPXSA-N
XLogP3.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,7aR)-2-(3-methylbutanoyl)-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-(3-methylbutanoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aS,7aR)-2-(3-methylbutanoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 71008808) is (3aS,7aR)-2-(3-methylbutanoyl)-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-(3-methylbutanoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aS,7aR)-2-(3-methylbutanoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is CC(C)CC(=O)N1C[C@@H]2CCN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,7aR)-2-(3-methylbutanoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is FIADIBYFRWITEN-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H23F3N2O3/c1-12(2)9-17(25)23-10-13-7-8-24(18(26)16(13)11-23)14-3-5-15(6-4-14)27-19(20,21)22/h3-6,12-13,16H,7-11H2,1-2H3/t13-,16+/m0/s1.
What are the key properties of (3aS,7aR)-2-(3-methylbutanoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aS,7aR)-2-(3-methylbutanoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 384.40 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(3-methylbutanoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 71008808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).