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

C20H24F4N2O4 — CID 127022751

IUPAC(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@H]2CN(C3CCOCC3)C[C@H]2CN1Cc1cccc(F)c1
InChIInChI=1S/C18H23FN2O2.C2HF3O2/c19-15-3-1-2-13(8-15)9-21-11-14-10-20(12-17(14)18(21)22)16-4-6-23-7-5-16;3-2(4,5)1(6)7/h1-3,8,14,16-17H,4-7,9-12H2;(H,6,7)/t14-,17-;/m0./s1
InChIKeyOPNQRILVPVMAOO-RVXRQPKJSA-N
MW432.41 g/mol
LogP2.53
Rot. Bonds3

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

(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 127022751) has the molecular formula C20H24F4N2O4 and a molecular weight of 432.41 g/mol. Its IUPAC name is (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID127022751
Molecular FormulaC20H24F4N2O4
Molecular Weight432.41 g/mol
Exact Mass432.17
IUPAC Name(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@H]2CN(C3CCOCC3)C[C@H]2CN1Cc1cccc(F)c1
InChIInChI=1S/C18H23FN2O2.C2HF3O2/c19-15-3-1-2-13(8-15)9-21-11-14-10-20(12-17(14)18(21)22)16-4-6-23-7-5-16;3-2(4,5)1(6)7/h1-3,8,14,16-17H,4-7,9-12H2;(H,6,7)/t14-,17-;/m0./s1
InChIKeyOPNQRILVPVMAOO-RVXRQPKJSA-N
XLogP2.53
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 127022751) is (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1[C@H]2CN(C3CCOCC3)C[C@H]2CN1Cc1cccc(F)c1.
What is the InChIKey of (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is OPNQRILVPVMAOO-RVXRQPKJSA-N. The full InChI is InChI=1S/C18H23FN2O2.C2HF3O2/c19-15-3-1-2-13(8-15)9-21-11-14-10-20(12-17(14)18(21)22)16-4-6-23-7-5-16;3-2(4,5)1(6)7/h1-3,8,14,16-17H,4-7,9-12H2;(H,6,7)/t14-,17-;/m0./s1.
What are the key properties of (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 432.41 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).