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

C26H17F3N2O5 — CID 72736854

IUPAC2-[1-[4-[[4-(trifluoromethoxy)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc2)c2ccccc12
InChIInChI=1S/C26H17F3N2O5/c27-26(28,29)36-19-11-7-16(8-12-19)25(35)31-18-9-5-15(6-10-18)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)
InChIKeyMSZLUFWXFPFMMY-UHFFFAOYSA-N
MW494.43 g/mol
LogP5.24
Rot. Bonds7

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

2-[1-[4-[[4-(trifluoromethoxy)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid (PubChem CID 72736854) has the molecular formula C26H17F3N2O5 and a molecular weight of 494.43 g/mol. Its IUPAC name is 2-[1-[4-[[4-(trifluoromethoxy)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[[4-(trifluoromethoxy)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid
PubChem CID72736854
Molecular FormulaC26H17F3N2O5
Molecular Weight494.43 g/mol
Exact Mass494.11
IUPAC Name2-[1-[4-[[4-(trifluoromethoxy)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc2)c2ccccc12
InChIInChI=1S/C26H17F3N2O5/c27-26(28,29)36-19-11-7-16(8-12-19)25(35)31-18-9-5-15(6-10-18)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)
InChIKeyMSZLUFWXFPFMMY-UHFFFAOYSA-N
XLogP5.24
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[4-[[4-(trifluoromethoxy)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid with MolForge

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Related Compounds

(2S)-2-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
CID 11785988
N-[2-(3-fluoro-4-methoxybenzoyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-2-pyridinecarboxamide
CID 24791086
(2S)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
CID 44291829
N-(1-(6-hydroxyquinolin-4-yl)propan-2-yl)-4-(trifluoromethoxy)benzamide
CID 44447693
4-methoxy-N-(3-(2-oxo-2-(pyridin-2-yl)acetyl)phenyl)benzamide
CID 49857911
2-[1-[4-(Cyclohexanecarbonylamino)benzoyl]isoquinolin-4-yl]acetic acid
CID 70687780
2-[1-(4-Benzamidobenzoyl)isoquinolin-4-yl]acetic acid
CID 70689823
2-[1-[4-[[4-(Trifluoromethyl)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid
CID 70691974
2-[1-[4-[(4-Methoxybenzoyl)amino]benzoyl]isoquinolin-4-yl]acetic acid
CID 70691975
2-[1-[4-[(2-Cyclohexylacetyl)amino]benzoyl]isoquinolin-4-yl]acetic acid
CID 72736342
2-[1-[4-(1-Benzofuran-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid
CID 72736518
2-[1-[4-[[4-(Dimethylamino)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid
CID 72737017

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[4-(trifluoromethoxy)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[[4-(trifluoromethoxy)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid (CID 72736854) is 2-[1-[4-[[4-(trifluoromethoxy)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[[4-(trifluoromethoxy)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[[4-(trifluoromethoxy)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid is O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[4-[[4-(trifluoromethoxy)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid?
The InChIKey is MSZLUFWXFPFMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N2O5/c27-26(28,29)36-19-11-7-16(8-12-19)25(35)31-18-9-5-15(6-10-18)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-(trifluoromethoxy)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid?
2-[1-[4-[[4-(trifluoromethoxy)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid has a molecular weight of 494.43 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[4-(trifluoromethoxy)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 72736854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).