[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate

C27H22F3N3O2 — CID 67594404

IUPAC[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESO=C(Oc1ccc2c(c1)CCN(Cc1ncc[nH]1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H22F3N3O2/c28-27(29,30)21-8-5-18(6-9-21)23-3-1-2-4-24(23)26(34)35-22-10-7-20-16-33(14-11-19(20)15-22)17-25-31-12-13-32-25/h1-10,12-13,15H,11,14,16-17H2,(H,31,32)
InChIKeyZXJDAVQXHGUQOF-UHFFFAOYSA-N
MW477.49 g/mol
LogP5.87
Rot. Bonds5

About [2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate

[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 67594404) has the molecular formula C27H22F3N3O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is [2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Name[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID67594404
Molecular FormulaC27H22F3N3O2
Molecular Weight477.49 g/mol
Exact Mass477.17
IUPAC Name[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESO=C(Oc1ccc2c(c1)CCN(Cc1ncc[nH]1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H22F3N3O2/c28-27(29,30)21-8-5-18(6-9-21)23-3-1-2-4-24(23)26(34)35-22-10-7-20-16-33(14-11-19(20)15-22)17-25-31-12-13-32-25/h1-10,12-13,15H,11,14,16-17H2,(H,31,32)
InChIKeyZXJDAVQXHGUQOF-UHFFFAOYSA-N
XLogP5.87
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of [2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (CID 67594404) is [2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for [2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for [2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is O=C(Oc1ccc2c(c1)CCN(Cc1ncc[nH]1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is ZXJDAVQXHGUQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O2/c28-27(29,30)21-8-5-18(6-9-21)23-3-1-2-4-24(23)26(34)35-22-10-7-20-16-33(14-11-19(20)15-22)17-25-31-12-13-32-25/h1-10,12-13,15H,11,14,16-17H2,(H,31,32).
What are the key properties of [2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 477.49 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 67594404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).