4-(piperidin-4-ylmethyl)-1-prop-2-enyl-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid

C20H24F3N3O4 — CID 71456345

IUPAC4-(piperidin-4-ylmethyl)-1-prop-2-enyl-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESC=CCN1C(=O)CN(CC2CCNCC2)C(=O)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2.C2HF3O2/c1-2-11-21-16-6-4-3-5-15(16)18(23)20(13-17(21)22)12-14-7-9-19-10-8-14;3-2(4,5)1(6)7/h2-6,14,19H,1,7-13H2;(H,6,7)
InChIKeyFQFOBYKRNNREMR-UHFFFAOYSA-N
MW427.42 g/mol
LogP2.29
Rot. Bonds4

About 4-(piperidin-4-ylmethyl)-1-prop-2-enyl-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid

4-(piperidin-4-ylmethyl)-1-prop-2-enyl-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 71456345) has the molecular formula C20H24F3N3O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is 4-(piperidin-4-ylmethyl)-1-prop-2-enyl-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(piperidin-4-ylmethyl)-1-prop-2-enyl-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid
PubChem CID71456345
Molecular FormulaC20H24F3N3O4
Molecular Weight427.42 g/mol
Exact Mass427.17
IUPAC Name4-(piperidin-4-ylmethyl)-1-prop-2-enyl-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESC=CCN1C(=O)CN(CC2CCNCC2)C(=O)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2.C2HF3O2/c1-2-11-21-16-6-4-3-5-15(16)18(23)20(13-17(21)22)12-14-7-9-19-10-8-14;3-2(4,5)1(6)7/h2-6,14,19H,1,7-13H2;(H,6,7)
InChIKeyFQFOBYKRNNREMR-UHFFFAOYSA-N
XLogP2.29
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(piperidin-4-ylmethyl)-1-prop-2-enyl-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(piperidin-4-ylmethyl)-1-prop-2-enyl-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid (CID 71456345) is 4-(piperidin-4-ylmethyl)-1-prop-2-enyl-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(piperidin-4-ylmethyl)-1-prop-2-enyl-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(piperidin-4-ylmethyl)-1-prop-2-enyl-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid is C=CCN1C(=O)CN(CC2CCNCC2)C(=O)c2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(piperidin-4-ylmethyl)-1-prop-2-enyl-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid?
The InChIKey is FQFOBYKRNNREMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2.C2HF3O2/c1-2-11-21-16-6-4-3-5-15(16)18(23)20(13-17(21)22)12-14-7-9-19-10-8-14;3-2(4,5)1(6)7/h2-6,14,19H,1,7-13H2;(H,6,7).
What are the key properties of 4-(piperidin-4-ylmethyl)-1-prop-2-enyl-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid?
4-(piperidin-4-ylmethyl)-1-prop-2-enyl-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 427.42 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperidin-4-ylmethyl)-1-prop-2-enyl-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71456345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).