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

C24H26F3N3O4 — CID 71454624

IUPAC1-benzyl-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2ccccc2N(Cc2ccccc2)C(=O)CN1CC1CCNCC1
InChIInChI=1S/C22H25N3O2.C2HF3O2/c26-21-16-24(14-18-10-12-23-13-11-18)22(27)19-8-4-5-9-20(19)25(21)15-17-6-2-1-3-7-17;3-2(4,5)1(6)7/h1-9,18,23H,10-16H2;(H,6,7)
InChIKeyAOJFCDGABVABIX-UHFFFAOYSA-N
MW477.48 g/mol
LogP3.31
Rot. Bonds4

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

1-benzyl-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 71454624) has the molecular formula C24H26F3N3O4 and a molecular weight of 477.48 g/mol. Its IUPAC name is 1-benzyl-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid
PubChem CID71454624
Molecular FormulaC24H26F3N3O4
Molecular Weight477.48 g/mol
Exact Mass477.19
IUPAC Name1-benzyl-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2ccccc2N(Cc2ccccc2)C(=O)CN1CC1CCNCC1
InChIInChI=1S/C22H25N3O2.C2HF3O2/c26-21-16-24(14-18-10-12-23-13-11-18)22(27)19-8-4-5-9-20(19)25(21)15-17-6-2-1-3-7-17;3-2(4,5)1(6)7/h1-9,18,23H,10-16H2;(H,6,7)
InChIKeyAOJFCDGABVABIX-UHFFFAOYSA-N
XLogP3.31
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid (CID 71454624) is 1-benzyl-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1c2ccccc2N(Cc2ccccc2)C(=O)CN1CC1CCNCC1.
What is the InChIKey of 1-benzyl-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid?
The InChIKey is AOJFCDGABVABIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2.C2HF3O2/c26-21-16-24(14-18-10-12-23-13-11-18)22(27)19-8-4-5-9-20(19)25(21)15-17-6-2-1-3-7-17;3-2(4,5)1(6)7/h1-9,18,23H,10-16H2;(H,6,7).
What are the key properties of 1-benzyl-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid?
1-benzyl-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 477.48 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71454624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).