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

C18H22F4N2O4 — CID 127022722

IUPAC(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21FN2O2.C2HF3O2/c1-21-7-6-19-10-13-9-18(11-15(13)16(19)20)8-12-2-4-14(17)5-3-12;3-2(4,5)1(6)7/h2-5,13,15H,6-11H2,1H3;(H,6,7)/t13-,15-;/m0./s1
InChIKeyXAPXWOYXKUZVFZ-SLHAJLBXSA-N
MW406.38 g/mol
LogP2.00
Rot. Bonds5

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

(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 127022722) has the molecular formula C18H22F4N2O4 and a molecular weight of 406.38 g/mol. Its IUPAC name is (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID127022722
Molecular FormulaC18H22F4N2O4
Molecular Weight406.38 g/mol
Exact Mass406.15
IUPAC Name(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21FN2O2.C2HF3O2/c1-21-7-6-19-10-13-9-18(11-15(13)16(19)20)8-12-2-4-14(17)5-3-12;3-2(4,5)1(6)7/h2-5,13,15H,6-11H2,1H3;(H,6,7)/t13-,15-;/m0./s1
InChIKeyXAPXWOYXKUZVFZ-SLHAJLBXSA-N
XLogP2.00
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 127022722) is (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-methoxyethyl)-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)-2-[(4-fluorophenyl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is COCCN1C[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is XAPXWOYXKUZVFZ-SLHAJLBXSA-N. The full InChI is InChI=1S/C16H21FN2O2.C2HF3O2/c1-21-7-6-19-10-13-9-18(11-15(13)16(19)20)8-12-2-4-14(17)5-3-12;3-2(4,5)1(6)7/h2-5,13,15H,6-11H2,1H3;(H,6,7)/t13-,15-;/m0./s1.
What are the key properties of (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 406.38 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).