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

C21H18F4N2O3 — CID 71008967

IUPAC(3aS,7aR)-2-(4-fluorobenzoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C(c1ccc(F)cc1)N1C[C@@H]2CCN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C21H18F4N2O3/c22-15-3-1-13(2-4-15)19(28)26-11-14-9-10-27(20(29)18(14)12-26)16-5-7-17(8-6-16)30-21(23,24)25/h1-8,14,18H,9-12H2/t14-,18+/m0/s1
InChIKeyMFAMMXPGEWSZTR-KBXCAEBGSA-N
MW422.38 g/mol
LogP3.85
Rot. Bonds3

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

(3aS,7aR)-2-(4-fluorobenzoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 71008967) has the molecular formula C21H18F4N2O3 and a molecular weight of 422.38 g/mol. Its IUPAC name is (3aS,7aR)-2-(4-fluorobenzoyl)-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-fluorobenzoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID71008967
Molecular FormulaC21H18F4N2O3
Molecular Weight422.38 g/mol
Exact Mass422.13
IUPAC Name(3aS,7aR)-2-(4-fluorobenzoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C(c1ccc(F)cc1)N1C[C@@H]2CCN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C21H18F4N2O3/c22-15-3-1-13(2-4-15)19(28)26-11-14-9-10-27(20(29)18(14)12-26)16-5-7-17(8-6-16)30-21(23,24)25/h1-8,14,18H,9-12H2/t14-,18+/m0/s1
InChIKeyMFAMMXPGEWSZTR-KBXCAEBGSA-N
XLogP3.85
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,7aR)-2-(4-fluorobenzoyl)-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-fluorobenzoyl)-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-fluorobenzoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 71008967) is (3aS,7aR)-2-(4-fluorobenzoyl)-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-fluorobenzoyl)-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-fluorobenzoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is O=C(c1ccc(F)cc1)N1C[C@@H]2CCN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,7aR)-2-(4-fluorobenzoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is MFAMMXPGEWSZTR-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H18F4N2O3/c22-15-3-1-13(2-4-15)19(28)26-11-14-9-10-27(20(29)18(14)12-26)16-5-7-17(8-6-16)30-21(23,24)25/h1-8,14,18H,9-12H2/t14-,18+/m0/s1.
What are the key properties of (3aS,7aR)-2-(4-fluorobenzoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aS,7aR)-2-(4-fluorobenzoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 422.38 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(4-fluorobenzoyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 71008967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).