3-[[7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid

C25H18F3NO4S — CID 134145805

IUPAC3-[[7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(C#Cc4ccc(C(F)(F)F)cc4)cc3C2)c1
InChIInChI=1S/C25H18F3NO4S/c26-25(27,28)22-10-7-17(8-11-22)4-5-18-6-9-19-12-13-29(16-21(19)14-18)34(32,33)23-3-1-2-20(15-23)24(30)31/h1-3,6-11,14-15H,12-13,16H2,(H,30,31)
InChIKeyQLUHOEBQXBSPDV-UHFFFAOYSA-N
MW485.48 g/mol
LogP4.55
Rot. Bonds3

About 3-[[7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid

3-[[7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid (PubChem CID 134145805) has the molecular formula C25H18F3NO4S and a molecular weight of 485.48 g/mol. Its IUPAC name is 3-[[7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[[7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid
PubChem CID134145805
Molecular FormulaC25H18F3NO4S
Molecular Weight485.48 g/mol
Exact Mass485.09
IUPAC Name3-[[7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(C#Cc4ccc(C(F)(F)F)cc4)cc3C2)c1
InChIInChI=1S/C25H18F3NO4S/c26-25(27,28)22-10-7-17(8-11-22)4-5-18-6-9-19-12-13-29(16-21(19)14-18)34(32,33)23-3-1-2-20(15-23)24(30)31/h1-3,6-11,14-15H,12-13,16H2,(H,30,31)
InChIKeyQLUHOEBQXBSPDV-UHFFFAOYSA-N
XLogP4.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid?
The IUPAC name of 3-[[7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid (CID 134145805) is 3-[[7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid.
What is the SMILES notation for 3-[[7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid?
The canonical SMILES for 3-[[7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(C#Cc4ccc(C(F)(F)F)cc4)cc3C2)c1.
What is the InChIKey of 3-[[7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid?
The InChIKey is QLUHOEBQXBSPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO4S/c26-25(27,28)22-10-7-17(8-11-22)4-5-18-6-9-19-12-13-29(16-21(19)14-18)34(32,33)23-3-1-2-20(15-23)24(30)31/h1-3,6-11,14-15H,12-13,16H2,(H,30,31).
What are the key properties of 3-[[7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid?
3-[[7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid has a molecular weight of 485.48 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid is sourced from PubChem (CID 134145805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).