5-[4-[2-[1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione

C31H23F3N4O2 — CID 121330595

IUPAC5-[4-[2-[1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESCC(c1ccc(C(F)(F)F)cc1)c1nccn1-c1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIInChI=1S/C31H23F3N4O2/c1-19(20-6-9-22(10-7-20)31(32,33)34)30-35-16-17-37(30)23-11-13-24(14-12-23)38-26-15-8-21-4-2-3-5-25(21)29(26)36-27(39)18-28(38)40/h2-17,19H,18H2,1H3,(H,36,39)
InChIKeyVMYNSRGWIPRZSY-UHFFFAOYSA-N
MW540.55 g/mol
LogP7.20
Rot. Bonds4

About 5-[4-[2-[1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione

5-[4-[2-[1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione (PubChem CID 121330595) has the molecular formula C31H23F3N4O2 and a molecular weight of 540.55 g/mol. Its IUPAC name is 5-[4-[2-[1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione.

Molecular Properties

Compound Name5-[4-[2-[1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
PubChem CID121330595
Molecular FormulaC31H23F3N4O2
Molecular Weight540.55 g/mol
Exact Mass540.18
IUPAC Name5-[4-[2-[1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESCC(c1ccc(C(F)(F)F)cc1)c1nccn1-c1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIInChI=1S/C31H23F3N4O2/c1-19(20-6-9-22(10-7-20)31(32,33)34)30-35-16-17-37(30)23-11-13-24(14-12-23)38-26-15-8-21-4-2-3-5-25(21)29(26)36-27(39)18-28(38)40/h2-17,19H,18H2,1H3,(H,36,39)
InChIKeyVMYNSRGWIPRZSY-UHFFFAOYSA-N
XLogP7.20
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[4-[2-[1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The IUPAC name of 5-[4-[2-[1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione (CID 121330595) is 5-[4-[2-[1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione.
What is the SMILES notation for 5-[4-[2-[1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The canonical SMILES for 5-[4-[2-[1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione is CC(c1ccc(C(F)(F)F)cc1)c1nccn1-c1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1.
What is the InChIKey of 5-[4-[2-[1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The InChIKey is VMYNSRGWIPRZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N4O2/c1-19(20-6-9-22(10-7-20)31(32,33)34)30-35-16-17-37(30)23-11-13-24(14-12-23)38-26-15-8-21-4-2-3-5-25(21)29(26)36-27(39)18-28(38)40/h2-17,19H,18H2,1H3,(H,36,39).
What are the key properties of 5-[4-[2-[1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
5-[4-[2-[1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione has a molecular weight of 540.55 g/mol, XLogP of 7.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione is sourced from PubChem (CID 121330595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).