[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone

C20H21FN2O — CID 120657653

IUPAC[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone
SMILESCc1ccc(-c2ccc(C(=O)N3C[C@H]4CNC[C@H]4C3)c(F)c2)cc1
InChIInChI=1S/C20H21FN2O/c1-13-2-4-14(5-3-13)15-6-7-18(19(21)8-15)20(24)23-11-16-9-22-10-17(16)12-23/h2-8,16-17,22H,9-12H2,1H3/t16-,17+
InChIKeyUEHCNGTYSDSWKV-CALCHBBNSA-N
MW324.40 g/mol
LogP3.09
Rot. Bonds2

About [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone (PubChem CID 120657653) has the molecular formula C20H21FN2O and a molecular weight of 324.40 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone
PubChem CID120657653
Molecular FormulaC20H21FN2O
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone
SMILESCc1ccc(-c2ccc(C(=O)N3C[C@H]4CNC[C@H]4C3)c(F)c2)cc1
InChIInChI=1S/C20H21FN2O/c1-13-2-4-14(5-3-13)15-6-7-18(19(21)8-15)20(24)23-11-16-9-22-10-17(16)12-23/h2-8,16-17,22H,9-12H2,1H3/t16-,17+
InChIKeyUEHCNGTYSDSWKV-CALCHBBNSA-N
XLogP3.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone with MolForge

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Related Compounds

[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone
CID 124514443
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-5-methylphenyl)methanone
CID 120657326
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-fluoro-2-methylphenyl)methanone
CID 66211217
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-methoxy-5-methylphenyl)methanone
CID 66212578
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromo-4-fluorophenyl)methanone
CID 114042340
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
CID 120659128
N-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-fluorophenyl]acetamide
CID 120655506
1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118292
[3-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone;hydrochloride
CID 119593064
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone;hydrochloride
CID 120659268
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethyl-3-pyridinyl)methanone;dihydrochloride
CID 120656572
N-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylphenyl]methanesulfonamide
CID 120659577

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone?
The IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone (CID 120657653) is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone.
What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone?
The canonical SMILES for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone is Cc1ccc(-c2ccc(C(=O)N3C[C@H]4CNC[C@H]4C3)c(F)c2)cc1.
What is the InChIKey of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone?
The InChIKey is UEHCNGTYSDSWKV-CALCHBBNSA-N. The full InChI is InChI=1S/C20H21FN2O/c1-13-2-4-14(5-3-13)15-6-7-18(19(21)8-15)20(24)23-11-16-9-22-10-17(16)12-23/h2-8,16-17,22H,9-12H2,1H3/t16-,17+.
What are the key properties of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone?
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone has a molecular weight of 324.40 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone is sourced from PubChem (CID 120657653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).