2-morpholin-4-yl-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one

C22H16F3N3O2 — CID 142354730

IUPAC2-morpholin-4-yl-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
SMILESO=C1C(c2ccccc2C(F)(F)F)=C2N=C(N3CCOCC3)N=C2c2ccccc21
InChIInChI=1S/C22H16F3N3O2/c23-22(24,25)16-8-4-3-7-15(16)17-19-18(13-5-1-2-6-14(13)20(17)29)26-21(27-19)28-9-11-30-12-10-28/h1-8H,9-12H2
InChIKeyPPLHPKBXBMRPDO-UHFFFAOYSA-N
MW411.38 g/mol
LogP3.80
Rot. Bonds1

About 2-morpholin-4-yl-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one

2-morpholin-4-yl-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one (PubChem CID 142354730) has the molecular formula C22H16F3N3O2 and a molecular weight of 411.38 g/mol. Its IUPAC name is 2-morpholin-4-yl-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one.

Molecular Properties

Compound Name2-morpholin-4-yl-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
PubChem CID142354730
Molecular FormulaC22H16F3N3O2
Molecular Weight411.38 g/mol
Exact Mass411.12
IUPAC Name2-morpholin-4-yl-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
SMILESO=C1C(c2ccccc2C(F)(F)F)=C2N=C(N3CCOCC3)N=C2c2ccccc21
InChIInChI=1S/C22H16F3N3O2/c23-22(24,25)16-8-4-3-7-15(16)17-19-18(13-5-1-2-6-14(13)20(17)29)26-21(27-19)28-9-11-30-12-10-28/h1-8H,9-12H2
InChIKeyPPLHPKBXBMRPDO-UHFFFAOYSA-N
XLogP3.80
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 2-morpholin-4-yl-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one 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 2-morpholin-4-yl-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one?
The IUPAC name of 2-morpholin-4-yl-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one (CID 142354730) is 2-morpholin-4-yl-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one.
What is the SMILES notation for 2-morpholin-4-yl-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one?
The canonical SMILES for 2-morpholin-4-yl-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one is O=C1C(c2ccccc2C(F)(F)F)=C2N=C(N3CCOCC3)N=C2c2ccccc21.
What is the InChIKey of 2-morpholin-4-yl-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one?
The InChIKey is PPLHPKBXBMRPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2/c23-22(24,25)16-8-4-3-7-15(16)17-19-18(13-5-1-2-6-14(13)20(17)29)26-21(27-19)28-9-11-30-12-10-28/h1-8H,9-12H2.
What are the key properties of 2-morpholin-4-yl-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one?
2-morpholin-4-yl-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one has a molecular weight of 411.38 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one is sourced from PubChem (CID 142354730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).