3-[7-[4-[4-phenyl-3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid

C28H24F3N3O2 — CID 174690446

IUPAC3-[7-[4-[4-phenyl-3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
SMILESO=C(O)CCN1CCc2ccc(-n3cnc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)c3)cc2C1
InChIInChI=1S/C28H24F3N3O2/c29-28(30,31)25-15-21(7-9-24(25)20-4-2-1-3-5-20)26-17-34(18-32-26)23-8-6-19-10-12-33(13-11-27(35)36)16-22(19)14-23/h1-9,14-15,17-18H,10-13,16H2,(H,35,36)
InChIKeyYYLOZNOEQYKXRV-UHFFFAOYSA-N
MW491.51 g/mol
LogP6.06
Rot. Bonds6

About 3-[7-[4-[4-phenyl-3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid

3-[7-[4-[4-phenyl-3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid (PubChem CID 174690446) has the molecular formula C28H24F3N3O2 and a molecular weight of 491.51 g/mol. Its IUPAC name is 3-[7-[4-[4-phenyl-3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[4-[4-phenyl-3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
PubChem CID174690446
Molecular FormulaC28H24F3N3O2
Molecular Weight491.51 g/mol
Exact Mass491.18
IUPAC Name3-[7-[4-[4-phenyl-3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
SMILESO=C(O)CCN1CCc2ccc(-n3cnc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)c3)cc2C1
InChIInChI=1S/C28H24F3N3O2/c29-28(30,31)25-15-21(7-9-24(25)20-4-2-1-3-5-20)26-17-34(18-32-26)23-8-6-19-10-12-33(13-11-27(35)36)16-22(19)14-23/h1-9,14-15,17-18H,10-13,16H2,(H,35,36)
InChIKeyYYLOZNOEQYKXRV-UHFFFAOYSA-N
XLogP6.06
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[4-phenyl-3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The IUPAC name of 3-[7-[4-[4-phenyl-3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid (CID 174690446) is 3-[7-[4-[4-phenyl-3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid.
What is the SMILES notation for 3-[7-[4-[4-phenyl-3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The canonical SMILES for 3-[7-[4-[4-phenyl-3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid is O=C(O)CCN1CCc2ccc(-n3cnc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)c3)cc2C1.
What is the InChIKey of 3-[7-[4-[4-phenyl-3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The InChIKey is YYLOZNOEQYKXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O2/c29-28(30,31)25-15-21(7-9-24(25)20-4-2-1-3-5-20)26-17-34(18-32-26)23-8-6-19-10-12-33(13-11-27(35)36)16-22(19)14-23/h1-9,14-15,17-18H,10-13,16H2,(H,35,36).
What are the key properties of 3-[7-[4-[4-phenyl-3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
3-[7-[4-[4-phenyl-3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid has a molecular weight of 491.51 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-[4-phenyl-3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid is sourced from PubChem (CID 174690446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).