1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid

C20H24F4N2O3 — CID 155828290

IUPAC1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccc(F)cc1)N1CC[C@H]2[C@H]1CCN2CC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23FN2O.C2HF3O2/c19-15-5-3-13(4-6-15)11-18(22)21-10-8-16-17(21)7-9-20(16)12-14-1-2-14;3-2(4,5)1(6)7/h3-6,14,16-17H,1-2,7-12H2;(H,6,7)/t16-,17+;/m0./s1
InChIKeyFCKFTHUQLPBUJQ-MCJVGQIASA-N
MW416.42 g/mol
LogP3.09
Rot. Bonds4

About 1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid

1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155828290) has the molecular formula C20H24F4N2O3 and a molecular weight of 416.42 g/mol. Its IUPAC name is 1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155828290
Molecular FormulaC20H24F4N2O3
Molecular Weight416.42 g/mol
Exact Mass416.17
IUPAC Name1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccc(F)cc1)N1CC[C@H]2[C@H]1CCN2CC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23FN2O.C2HF3O2/c19-15-5-3-13(4-6-15)11-18(22)21-10-8-16-17(21)7-9-20(16)12-14-1-2-14;3-2(4,5)1(6)7/h3-6,14,16-17H,1-2,7-12H2;(H,6,7)/t16-,17+;/m0./s1
InChIKeyFCKFTHUQLPBUJQ-MCJVGQIASA-N
XLogP3.09
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone
CID 97458981
1-[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155835276
[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155860252
(3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155848464
(3aR,6aS)-4-(1,3-benzodioxol-5-ylmethyl)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127022303
4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 127022890
1-[(3aS,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone
CID 125235696
[(3aS,6aR)-1-[(4-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155828577
1-(2-cyclobutylpyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110871905
(3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155826689
1-[2-(4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 16796004
1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone;2,2,2-trifluoroacetic acid
CID 155869389

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid (CID 155828290) is 1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid is O=C(Cc1ccc(F)cc1)N1CC[C@H]2[C@H]1CCN2CC1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is FCKFTHUQLPBUJQ-MCJVGQIASA-N. The full InChI is InChI=1S/C18H23FN2O.C2HF3O2/c19-15-5-3-13(4-6-15)11-18(22)21-10-8-16-17(21)7-9-20(16)12-14-1-2-14;3-2(4,5)1(6)7/h3-6,14,16-17H,1-2,7-12H2;(H,6,7)/t16-,17+;/m0./s1.
What are the key properties of 1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 416.42 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).