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

C20H25F4N3O4 — CID 155826870

IUPAC[(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCOCC1)N1C[C@H]2CN(Cc3cccc(F)c3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24FN3O2.C2HF3O2/c19-17-3-1-2-14(8-17)9-20-10-15-12-22(13-16(15)11-20)18(23)21-4-6-24-7-5-21;3-2(4,5)1(6)7/h1-3,8,15-16H,4-7,9-13H2;(H,6,7)/t15-,16+;
InChIKeyYXAFZPRNAKZDOL-FAESNJTISA-N
MW447.43 g/mol
LogP2.27
Rot. Bonds2

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

[(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155826870) has the molecular formula C20H25F4N3O4 and a molecular weight of 447.43 g/mol. Its IUPAC name is [(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155826870
Molecular FormulaC20H25F4N3O4
Molecular Weight447.43 g/mol
Exact Mass447.18
IUPAC Name[(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCOCC1)N1C[C@H]2CN(Cc3cccc(F)c3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24FN3O2.C2HF3O2/c19-17-3-1-2-14(8-17)9-20-10-15-12-22(13-16(15)11-20)18(23)21-4-6-24-7-5-21;3-2(4,5)1(6)7/h1-3,8,15-16H,4-7,9-13H2;(H,6,7)/t15-,16+;
InChIKeyYXAFZPRNAKZDOL-FAESNJTISA-N
XLogP2.27
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
[(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 98777039
(3aS,6aR)-2-[(3-fluorophenyl)methyl]-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155823554
(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823749
3-[[(3aR,6aR)-5-[(2-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155824446
[(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
(3aS,6aR)-5-[(4-fluorophenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155825487
(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolan-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155826916
(3aS,6aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155834859
(3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155836585

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155826870) is [(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is O=C(N1CCOCC1)N1C[C@H]2CN(Cc3cccc(F)c3)C[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is YXAFZPRNAKZDOL-FAESNJTISA-N. The full InChI is InChI=1S/C18H24FN3O2.C2HF3O2/c19-17-3-1-2-14(8-17)9-20-10-15-12-22(13-16(15)11-20)18(23)21-4-6-24-7-5-21;3-2(4,5)1(6)7/h1-3,8,15-16H,4-7,9-13H2;(H,6,7)/t15-,16+;.
What are the key properties of [(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 447.43 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).