2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid

C26H17F3N2O4 — CID 70691974

IUPAC2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c2ccccc12
InChIInChI=1S/C26H17F3N2O4/c27-26(28,29)18-9-5-16(6-10-18)25(35)31-19-11-7-15(8-12-19)24(34)23-21-4-2-1-3-20(21)17(14-30-23)13-22(32)33/h1-12,14H,13H2,(H,31,35)(H,32,33)
InChIKeyZUTNWMJADINNLB-UHFFFAOYSA-N
MW478.43 g/mol
LogP5.36
Rot. Bonds6

About 2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid

2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid (PubChem CID 70691974) has the molecular formula C26H17F3N2O4 and a molecular weight of 478.43 g/mol. Its IUPAC name is 2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid
PubChem CID70691974
Molecular FormulaC26H17F3N2O4
Molecular Weight478.43 g/mol
Exact Mass478.11
IUPAC Name2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c2ccccc12
InChIInChI=1S/C26H17F3N2O4/c27-26(28,29)18-9-5-16(6-10-18)25(35)31-19-11-7-15(8-12-19)24(34)23-21-4-2-1-3-20(21)17(14-30-23)13-22(32)33/h1-12,14H,13H2,(H,31,35)(H,32,33)
InChIKeyZUTNWMJADINNLB-UHFFFAOYSA-N
XLogP5.36
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid (CID 70691974) is 2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid is O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid?
The InChIKey is ZUTNWMJADINNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N2O4/c27-26(28,29)18-9-5-16(6-10-18)25(35)31-19-11-7-15(8-12-19)24(34)23-21-4-2-1-3-20(21)17(14-30-23)13-22(32)33/h1-12,14H,13H2,(H,31,35)(H,32,33).
What are the key properties of 2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid?
2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid has a molecular weight of 478.43 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 70691974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).