[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid

C19H24F4N2O4 — CID 127022214

IUPAC[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1cc(F)ccc1C(=O)N1C[C@@H]2COC[C@]2(CN(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN2O2.C2HF3O2/c1-12-6-14(18)4-5-15(12)16(21)20-7-13-8-22-11-17(13,10-20)9-19(2)3;3-2(4,5)1(6)7/h4-6,13H,7-11H2,1-3H3;(H,6,7)/t13-,17+;/m1./s1
InChIKeyMSCIEQMPNJVZEF-YNDBEVAQSA-N
MW420.40 g/mol
LogP2.42
Rot. Bonds3

About [(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid

[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127022214) has the molecular formula C19H24F4N2O4 and a molecular weight of 420.40 g/mol. Its IUPAC name is [(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127022214
Molecular FormulaC19H24F4N2O4
Molecular Weight420.40 g/mol
Exact Mass420.17
IUPAC Name[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1cc(F)ccc1C(=O)N1C[C@@H]2COC[C@]2(CN(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN2O2.C2HF3O2/c1-12-6-14(18)4-5-15(12)16(21)20-7-13-8-22-11-17(13,10-20)9-19(2)3;3-2(4,5)1(6)7/h4-6,13H,7-11H2,1-3H3;(H,6,7)/t13-,17+;/m1./s1
InChIKeyMSCIEQMPNJVZEF-YNDBEVAQSA-N
XLogP2.42
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid (CID 127022214) is [(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid is Cc1cc(F)ccc1C(=O)N1C[C@@H]2COC[C@]2(CN(C)C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is MSCIEQMPNJVZEF-YNDBEVAQSA-N. The full InChI is InChI=1S/C17H23FN2O2.C2HF3O2/c1-12-6-14(18)4-5-15(12)16(21)20-7-13-8-22-11-17(13,10-20)9-19(2)3;3-2(4,5)1(6)7/h4-6,13H,7-11H2,1-3H3;(H,6,7)/t13-,17+;/m1./s1.
What are the key properties of [(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 420.40 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).