(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)

C23H28F7N3O5 — CID 127022826

IUPAC(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3ccc(F)cc3)C[C@H]2CN1CCN1CCCC1
InChIInChI=1S/C19H26FN3O.2C2HF3O2/c20-17-5-3-15(4-6-17)11-22-12-16-13-23(19(24)18(16)14-22)10-9-21-7-1-2-8-21;2*3-2(4,5)1(6)7/h3-6,16,18H,1-2,7-14H2;2*(H,6,7)/t16-,18-;;/m0../s1
InChIKeyGLGOQCAGPUYBTI-RYNABIAMSA-N
MW559.48 g/mol
LogP3.08
Rot. Bonds5

About (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)

(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022826) has the molecular formula C23H28F7N3O5 and a molecular weight of 559.48 g/mol. Its IUPAC name is (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022826
Molecular FormulaC23H28F7N3O5
Molecular Weight559.48 g/mol
Exact Mass559.19
IUPAC Name(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3ccc(F)cc3)C[C@H]2CN1CCN1CCCC1
InChIInChI=1S/C19H26FN3O.2C2HF3O2/c20-17-5-3-15(4-6-17)11-22-12-16-13-23(19(24)18(16)14-22)10-9-21-7-1-2-8-21;2*3-2(4,5)1(6)7/h3-6,16,18H,1-2,7-14H2;2*(H,6,7)/t16-,18-;;/m0../s1
InChIKeyGLGOQCAGPUYBTI-RYNABIAMSA-N
XLogP3.08
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) (CID 127022826) is (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3ccc(F)cc3)C[C@H]2CN1CCN1CCCC1.
What is the InChIKey of (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GLGOQCAGPUYBTI-RYNABIAMSA-N. The full InChI is InChI=1S/C19H26FN3O.2C2HF3O2/c20-17-5-3-15(4-6-17)11-22-12-16-13-23(19(24)18(16)14-22)10-9-21-7-1-2-8-21;2*3-2(4,5)1(6)7/h3-6,16,18H,1-2,7-14H2;2*(H,6,7)/t16-,18-;;/m0../s1.
What are the key properties of (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)?
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.48 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).