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

C21H22F4N2O4 — CID 171673246

IUPAC[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylfuran-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1occc1C(=O)N1CC2CN(Cc3cccc(F)c3)CC2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21FN2O2.C2HF3O2/c1-13-18(5-6-24-13)19(23)22-11-15-9-21(10-16(15)12-22)8-14-3-2-4-17(20)7-14;3-2(4,5)1(6)7/h2-7,15-16H,8-12H2,1H3;(H,6,7)
InChIKeyRBYLBHZYMCXSMB-UHFFFAOYSA-N
MW442.41 g/mol
LogP3.56
Rot. Bonds3

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

[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylfuran-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 171673246) has the molecular formula C21H22F4N2O4 and a molecular weight of 442.41 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylfuran-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylfuran-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID171673246
Molecular FormulaC21H22F4N2O4
Molecular Weight442.41 g/mol
Exact Mass442.15
IUPAC Name[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylfuran-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1occc1C(=O)N1CC2CN(Cc3cccc(F)c3)CC2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21FN2O2.C2HF3O2/c1-13-18(5-6-24-13)19(23)22-11-15-9-21(10-16(15)12-22)8-14-3-2-4-17(20)7-14;3-2(4,5)1(6)7/h2-7,15-16H,8-12H2,1H3;(H,6,7)
InChIKeyRBYLBHZYMCXSMB-UHFFFAOYSA-N
XLogP3.56
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylfuran-3-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 171692935
1-[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 131656654
[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methylfuran-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 127024017
(1-fluorocyclopropyl)-[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 131684406
(3-fluorophenyl)-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methanone
CID 32523344
11-(cyclobutylmethyl)-4-[(3-fluorophenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid
CID 155828031
7-[(3-fluorophenyl)methyl]-9-(2-methoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155824172
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-methylfuran-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 170504145
1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743522
(5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155825634
5-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131658032

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylfuran-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylfuran-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 171673246) is [2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylfuran-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylfuran-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylfuran-3-yl)methanone;2,2,2-trifluoroacetic acid is Cc1occc1C(=O)N1CC2CN(Cc3cccc(F)c3)CC2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylfuran-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is RBYLBHZYMCXSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2.C2HF3O2/c1-13-18(5-6-24-13)19(23)22-11-15-9-21(10-16(15)12-22)8-14-3-2-4-17(20)7-14;3-2(4,5)1(6)7/h2-7,15-16H,8-12H2,1H3;(H,6,7).
What are the key properties of [2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylfuran-3-yl)methanone;2,2,2-trifluoroacetic acid?
[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylfuran-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 442.41 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylfuran-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171673246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).