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

C23H22F4N2O3 — CID 71009063

IUPAC(3aR,7aS)-2-[2-(4-fluorophenyl)acetyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C(Cc1ccc(F)cc1)N1C[C@H]2CCN(c3ccc(OCC(F)(F)F)cc3)C(=O)[C@H]2C1
InChIInChI=1S/C23H22F4N2O3/c24-17-3-1-15(2-4-17)11-21(30)28-12-16-9-10-29(22(31)20(16)13-28)18-5-7-19(8-6-18)32-14-23(25,26)27/h1-8,16,20H,9-14H2/t16-,20+/m1/s1
InChIKeyVUKYNERAKZLTOZ-UZLBHIALSA-N
MW450.43 g/mol
LogP3.82
Rot. Bonds5

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

(3aR,7aS)-2-[2-(4-fluorophenyl)acetyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 71009063) has the molecular formula C23H22F4N2O3 and a molecular weight of 450.43 g/mol. Its IUPAC name is (3aR,7aS)-2-[2-(4-fluorophenyl)acetyl]-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-(4-fluorophenyl)acetyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID71009063
Molecular FormulaC23H22F4N2O3
Molecular Weight450.43 g/mol
Exact Mass450.16
IUPAC Name(3aR,7aS)-2-[2-(4-fluorophenyl)acetyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C(Cc1ccc(F)cc1)N1C[C@H]2CCN(c3ccc(OCC(F)(F)F)cc3)C(=O)[C@H]2C1
InChIInChI=1S/C23H22F4N2O3/c24-17-3-1-15(2-4-17)11-21(30)28-12-16-9-10-29(22(31)20(16)13-28)18-5-7-19(8-6-18)32-14-23(25,26)27/h1-8,16,20H,9-14H2/t16-,20+/m1/s1
InChIKeyVUKYNERAKZLTOZ-UZLBHIALSA-N
XLogP3.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[2-(4-fluorophenyl)acetyl]-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-(4-fluorophenyl)acetyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 71009063) is (3aR,7aS)-2-[2-(4-fluorophenyl)acetyl]-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-(4-fluorophenyl)acetyl]-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-(4-fluorophenyl)acetyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is O=C(Cc1ccc(F)cc1)N1C[C@H]2CCN(c3ccc(OCC(F)(F)F)cc3)C(=O)[C@H]2C1.
What is the InChIKey of (3aR,7aS)-2-[2-(4-fluorophenyl)acetyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is VUKYNERAKZLTOZ-UZLBHIALSA-N. The full InChI is InChI=1S/C23H22F4N2O3/c24-17-3-1-15(2-4-17)11-21(30)28-12-16-9-10-29(22(31)20(16)13-28)18-5-7-19(8-6-18)32-14-23(25,26)27/h1-8,16,20H,9-14H2/t16-,20+/m1/s1.
What are the key properties of (3aR,7aS)-2-[2-(4-fluorophenyl)acetyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aS)-2-[2-(4-fluorophenyl)acetyl]-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 450.43 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[2-(4-fluorophenyl)acetyl]-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 71009063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).