4-(3,4-difluorophenyl)-2-[5-[5-(dimethylcarbamoyl)-2H-triazol-4-yl]-3-oxo-1H-isoindol-2-yl]benzoic acid

C26H19F2N5O4 — CID 146564094

IUPAC4-(3,4-difluorophenyl)-2-[5-[5-(dimethylcarbamoyl)-2H-triazol-4-yl]-3-oxo-1H-isoindol-2-yl]benzoic acid
SMILESCN(C)C(=O)c1n[nH]nc1-c1ccc2c(c1)C(=O)N(c1cc(-c3ccc(F)c(F)c3)ccc1C(=O)O)C2
InChIInChI=1S/C26H19F2N5O4/c1-32(2)25(35)23-22(29-31-30-23)15-3-4-16-12-33(24(34)18(16)9-15)21-11-14(5-7-17(21)26(36)37)13-6-8-19(27)20(28)10-13/h3-11H,12H2,1-2H3,(H,36,37)(H,29,30,31)
InChIKeyZRPCDVZTWYIOCR-UHFFFAOYSA-N
MW503.47 g/mol
LogP3.98
Rot. Bonds5

About 4-(3,4-difluorophenyl)-2-[5-[5-(dimethylcarbamoyl)-2H-triazol-4-yl]-3-oxo-1H-isoindol-2-yl]benzoic acid

4-(3,4-difluorophenyl)-2-[5-[5-(dimethylcarbamoyl)-2H-triazol-4-yl]-3-oxo-1H-isoindol-2-yl]benzoic acid (PubChem CID 146564094) has the molecular formula C26H19F2N5O4 and a molecular weight of 503.47 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2-[5-[5-(dimethylcarbamoyl)-2H-triazol-4-yl]-3-oxo-1H-isoindol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-2-[5-[5-(dimethylcarbamoyl)-2H-triazol-4-yl]-3-oxo-1H-isoindol-2-yl]benzoic acid
PubChem CID146564094
Molecular FormulaC26H19F2N5O4
Molecular Weight503.47 g/mol
Exact Mass503.14
IUPAC Name4-(3,4-difluorophenyl)-2-[5-[5-(dimethylcarbamoyl)-2H-triazol-4-yl]-3-oxo-1H-isoindol-2-yl]benzoic acid
SMILESCN(C)C(=O)c1n[nH]nc1-c1ccc2c(c1)C(=O)N(c1cc(-c3ccc(F)c(F)c3)ccc1C(=O)O)C2
InChIInChI=1S/C26H19F2N5O4/c1-32(2)25(35)23-22(29-31-30-23)15-3-4-16-12-33(24(34)18(16)9-15)21-11-14(5-7-17(21)26(36)37)13-6-8-19(27)20(28)10-13/h3-11H,12H2,1-2H3,(H,36,37)(H,29,30,31)
InChIKeyZRPCDVZTWYIOCR-UHFFFAOYSA-N
XLogP3.98
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-2-[5-[5-(dimethylcarbamoyl)-2H-triazol-4-yl]-3-oxo-1H-isoindol-2-yl]benzoic acid?
The IUPAC name of 4-(3,4-difluorophenyl)-2-[5-[5-(dimethylcarbamoyl)-2H-triazol-4-yl]-3-oxo-1H-isoindol-2-yl]benzoic acid (CID 146564094) is 4-(3,4-difluorophenyl)-2-[5-[5-(dimethylcarbamoyl)-2H-triazol-4-yl]-3-oxo-1H-isoindol-2-yl]benzoic acid.
What is the SMILES notation for 4-(3,4-difluorophenyl)-2-[5-[5-(dimethylcarbamoyl)-2H-triazol-4-yl]-3-oxo-1H-isoindol-2-yl]benzoic acid?
The canonical SMILES for 4-(3,4-difluorophenyl)-2-[5-[5-(dimethylcarbamoyl)-2H-triazol-4-yl]-3-oxo-1H-isoindol-2-yl]benzoic acid is CN(C)C(=O)c1n[nH]nc1-c1ccc2c(c1)C(=O)N(c1cc(-c3ccc(F)c(F)c3)ccc1C(=O)O)C2.
What is the InChIKey of 4-(3,4-difluorophenyl)-2-[5-[5-(dimethylcarbamoyl)-2H-triazol-4-yl]-3-oxo-1H-isoindol-2-yl]benzoic acid?
The InChIKey is ZRPCDVZTWYIOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O4/c1-32(2)25(35)23-22(29-31-30-23)15-3-4-16-12-33(24(34)18(16)9-15)21-11-14(5-7-17(21)26(36)37)13-6-8-19(27)20(28)10-13/h3-11H,12H2,1-2H3,(H,36,37)(H,29,30,31).
What are the key properties of 4-(3,4-difluorophenyl)-2-[5-[5-(dimethylcarbamoyl)-2H-triazol-4-yl]-3-oxo-1H-isoindol-2-yl]benzoic acid?
4-(3,4-difluorophenyl)-2-[5-[5-(dimethylcarbamoyl)-2H-triazol-4-yl]-3-oxo-1H-isoindol-2-yl]benzoic acid has a molecular weight of 503.47 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-2-[5-[5-(dimethylcarbamoyl)-2H-triazol-4-yl]-3-oxo-1H-isoindol-2-yl]benzoic acid is sourced from PubChem (CID 146564094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).