(E)-but-2-enedioic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone

C23H23F3N2O6 — CID 158852236

IUPAC(E)-but-2-enedioic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
SMILESCN1C2CCC1CN(C(=O)c1ccc(-c3cccc(C(F)(F)F)c3)o1)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H19F3N2O2.C4H4O4/c1-23-14-5-6-15(23)11-24(10-14)18(25)17-8-7-16(26-17)12-3-2-4-13(9-12)19(20,21)22;5-3(6)1-2-4(7)8/h2-4,7-9,14-15H,5-6,10-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIZPJTAAODILAMV-WLHGVMLRSA-N
MW480.44 g/mol
LogP3.60
Rot. Bonds4

About (E)-but-2-enedioic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone

(E)-but-2-enedioic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone (PubChem CID 158852236) has the molecular formula C23H23F3N2O6 and a molecular weight of 480.44 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
PubChem CID158852236
Molecular FormulaC23H23F3N2O6
Molecular Weight480.44 g/mol
Exact Mass480.15
IUPAC Name(E)-but-2-enedioic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
SMILESCN1C2CCC1CN(C(=O)c1ccc(-c3cccc(C(F)(F)F)c3)o1)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H19F3N2O2.C4H4O4/c1-23-14-5-6-15(23)11-24(10-14)18(25)17-8-7-16(26-17)12-3-2-4-13(9-12)19(20,21)22;5-3(6)1-2-4(7)8/h2-4,7-9,14-15H,5-6,10-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIZPJTAAODILAMV-WLHGVMLRSA-N
XLogP3.60
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone?
The IUPAC name of (E)-but-2-enedioic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone (CID 158852236) is (E)-but-2-enedioic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone.
What is the SMILES notation for (E)-but-2-enedioic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone?
The canonical SMILES for (E)-but-2-enedioic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone is CN1C2CCC1CN(C(=O)c1ccc(-c3cccc(C(F)(F)F)c3)o1)C2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone?
The InChIKey is IZPJTAAODILAMV-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H19F3N2O2.C4H4O4/c1-23-14-5-6-15(23)11-24(10-14)18(25)17-8-7-16(26-17)12-3-2-4-13(9-12)19(20,21)22;5-3(6)1-2-4(7)8/h2-4,7-9,14-15H,5-6,10-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone?
(E)-but-2-enedioic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone has a molecular weight of 480.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone is sourced from PubChem (CID 158852236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).