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

C21H26F4N2O4 — CID 155824809

IUPAC[(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCOCC1)N1C[C@H]2CN(Cc3cccc(F)c3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25FN2O2.C2HF3O2/c20-18-3-1-2-14(8-18)9-21-10-16-12-22(13-17(16)11-21)19(23)15-4-6-24-7-5-15;3-2(4,5)1(6)7/h1-3,8,15-17H,4-7,9-13H2;(H,6,7)/t16-,17+;
InChIKeyXQKUALJLABLHFS-OKZTUQRJSA-N
MW446.44 g/mol
LogP2.78
Rot. Bonds3

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

[(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155824809) has the molecular formula C21H26F4N2O4 and a molecular weight of 446.44 g/mol. Its IUPAC name is [(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155824809
Molecular FormulaC21H26F4N2O4
Molecular Weight446.44 g/mol
Exact Mass446.18
IUPAC Name[(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCOCC1)N1C[C@H]2CN(Cc3cccc(F)c3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25FN2O2.C2HF3O2/c20-18-3-1-2-14(8-18)9-21-10-16-12-22(13-17(16)11-21)19(23)15-4-6-24-7-5-15;3-2(4,5)1(6)7/h1-3,8,15-17H,4-7,9-13H2;(H,6,7)/t16-,17+;
InChIKeyXQKUALJLABLHFS-OKZTUQRJSA-N
XLogP2.78
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507820
(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507834
1-(2,3-difluorobenzyl)-4-[1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-pyrrolidinyl]piperidine
CID 45247935
2-[(3aR,6aS)-5-[(3-fluorophenyl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127021303
2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 127021421
2-[(3aR,7S,7aS)-2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 127021423
(3aR,6aS)-2-(cyclopropylmethyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022472
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 127022636
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 127022638
(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
(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022750
(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

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155824809) is [(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(C1CCOCC1)N1C[C@H]2CN(Cc3cccc(F)c3)C[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is XQKUALJLABLHFS-OKZTUQRJSA-N. The full InChI is InChI=1S/C19H25FN2O2.C2HF3O2/c20-18-3-1-2-14(8-18)9-21-10-16-12-22(13-17(16)11-21)19(23)15-4-6-24-7-5-15;3-2(4,5)1(6)7/h1-3,8,15-17H,4-7,9-13H2;(H,6,7)/t16-,17+;.
What are the key properties of [(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.44 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).