3-methyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione

C21H21F3N4O4S — CID 20969591

IUPAC3-methyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESCC1C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2NC1=O
InChIInChI=1S/C21H21F3N4O4S/c1-13-19(29)25-17-6-5-16(12-18(17)26-20(13)30)33(31,32)28-9-7-27(8-10-28)15-4-2-3-14(11-15)21(22,23)24/h2-6,11-13H,7-10H2,1H3,(H,25,29)(H,26,30)
InChIKeyGRPMYQSZDJODHE-UHFFFAOYSA-N
MW482.48 g/mol
LogP2.74
Rot. Bonds3

About 3-methyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione

3-methyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (PubChem CID 20969591) has the molecular formula C21H21F3N4O4S and a molecular weight of 482.48 g/mol. Its IUPAC name is 3-methyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name3-methyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
PubChem CID20969591
Molecular FormulaC21H21F3N4O4S
Molecular Weight482.48 g/mol
Exact Mass482.12
IUPAC Name3-methyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESCC1C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2NC1=O
InChIInChI=1S/C21H21F3N4O4S/c1-13-19(29)25-17-6-5-16(12-18(17)26-20(13)30)33(31,32)28-9-7-27(8-10-28)15-4-2-3-14(11-15)21(22,23)24/h2-6,11-13H,7-10H2,1H3,(H,25,29)(H,26,30)
InChIKeyGRPMYQSZDJODHE-UHFFFAOYSA-N
XLogP2.74
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 3-methyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (CID 20969591) is 3-methyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 3-methyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 3-methyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione is CC1C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2NC1=O.
What is the InChIKey of 3-methyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The InChIKey is GRPMYQSZDJODHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4S/c1-13-19(29)25-17-6-5-16(12-18(17)26-20(13)30)33(31,32)28-9-7-27(8-10-28)15-4-2-3-14(11-15)21(22,23)24/h2-6,11-13H,7-10H2,1H3,(H,25,29)(H,26,30).
What are the key properties of 3-methyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
3-methyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione has a molecular weight of 482.48 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 20969591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).