5-[4-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione

C31H23F3N4O2 — CID 121330706

IUPAC5-[4-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESO=C1CC(=O)N(c2ccc(-n3ccnc3CCc3cccc(C(F)(F)F)c3)cc2)c2ccc3ccccc3c2N1
InChIInChI=1S/C31H23F3N4O2/c32-31(33,34)22-6-3-4-20(18-22)8-15-27-35-16-17-37(27)23-10-12-24(13-11-23)38-26-14-9-21-5-1-2-7-25(21)30(26)36-28(39)19-29(38)40/h1-7,9-14,16-18H,8,15,19H2,(H,36,39)
InChIKeyCEFBDOYCUKCLQY-UHFFFAOYSA-N
MW540.55 g/mol
LogP6.84
Rot. Bonds5

About 5-[4-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione

5-[4-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione (PubChem CID 121330706) has the molecular formula C31H23F3N4O2 and a molecular weight of 540.55 g/mol. Its IUPAC name is 5-[4-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione.

Molecular Properties

Compound Name5-[4-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
PubChem CID121330706
Molecular FormulaC31H23F3N4O2
Molecular Weight540.55 g/mol
Exact Mass540.18
IUPAC Name5-[4-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESO=C1CC(=O)N(c2ccc(-n3ccnc3CCc3cccc(C(F)(F)F)c3)cc2)c2ccc3ccccc3c2N1
InChIInChI=1S/C31H23F3N4O2/c32-31(33,34)22-6-3-4-20(18-22)8-15-27-35-16-17-37(27)23-10-12-24(13-11-23)38-26-14-9-21-5-1-2-7-25(21)30(26)36-28(39)19-29(38)40/h1-7,9-14,16-18H,8,15,19H2,(H,36,39)
InChIKeyCEFBDOYCUKCLQY-UHFFFAOYSA-N
XLogP6.84
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 56.84
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-[2-[3-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The IUPAC name of 5-[4-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione (CID 121330706) is 5-[4-[2-[2-[3-(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-[2-[3-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The canonical SMILES for 5-[4-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione is O=C1CC(=O)N(c2ccc(-n3ccnc3CCc3cccc(C(F)(F)F)c3)cc2)c2ccc3ccccc3c2N1.
What is the InChIKey of 5-[4-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The InChIKey is CEFBDOYCUKCLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N4O2/c32-31(33,34)22-6-3-4-20(18-22)8-15-27-35-16-17-37(27)23-10-12-24(13-11-23)38-26-14-9-21-5-1-2-7-25(21)30(26)36-28(39)19-29(38)40/h1-7,9-14,16-18H,8,15,19H2,(H,36,39).
What are the key properties of 5-[4-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
5-[4-[2-[2-[3-(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 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione is sourced from PubChem (CID 121330706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).