4-{[3-(trifluoromethyl)phenyl]methyl}-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase ID: 204663
• Molecular Formular: C23H16F3NO3
• Molecular Mass: 411.3732496
• Monoisotopic Mass: 411.10822804
• SMILES: c12c3c(OCN(C3)Cc3cc(C(F)(F)F)ccc3)ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c2c1cccc2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H16F3NO3/c24-23(25,26)15-5-3-4-14(10-15)11-27-12-19-20(29-13-27)9-8-17-16-6-1-2-7-18(16)22(28)30-21(17)19/h1-10H,11-13H2
• InChIKey: HGBNLYNPBIFFGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(trifluoromethyl)phenyl]methyl}-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one
• IUPAC Traditional name: 4-{[3-(trifluoromethyl)phenyl]methyl}-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one

Database IDs

• PubChem SID: 164260573
• PubChem CID: 1769335

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2490487
• LogD (pH = 7.4): 5.249939
• Log P: 5.2499504
• Molar Refractivity: 105.3718 cm^3
• Polarizability: 40.630283 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds