2-[[2-carboxy-5-(3,4-difluorophenyl)phenyl]carbamoyl]-5-(2H-triazol-4-yl)benzoic acid

C23H14F2N4O5 — CID 146486544

IUPAC2-[[2-carboxy-5-(3,4-difluorophenyl)phenyl]carbamoyl]-5-(2H-triazol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)c(F)c2)cc1NC(=O)c1ccc(-c2cn[nH]n2)cc1C(=O)O
InChIInChI=1S/C23H14F2N4O5/c24-17-6-3-11(8-18(17)25)12-1-5-15(22(31)32)19(9-12)27-21(30)14-4-2-13(7-16(14)23(33)34)20-10-26-29-28-20/h1-10H,(H,27,30)(H,31,32)(H,33,34)(H,26,28,29)
InChIKeyDYBKQJAKZUHBBX-UHFFFAOYSA-N
MW464.38 g/mol
LogP4.07
Rot. Bonds6

About 2-[[2-carboxy-5-(3,4-difluorophenyl)phenyl]carbamoyl]-5-(2H-triazol-4-yl)benzoic acid

2-[[2-carboxy-5-(3,4-difluorophenyl)phenyl]carbamoyl]-5-(2H-triazol-4-yl)benzoic acid (PubChem CID 146486544) has the molecular formula C23H14F2N4O5 and a molecular weight of 464.38 g/mol. Its IUPAC name is 2-[[2-carboxy-5-(3,4-difluorophenyl)phenyl]carbamoyl]-5-(2H-triazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-[[2-carboxy-5-(3,4-difluorophenyl)phenyl]carbamoyl]-5-(2H-triazol-4-yl)benzoic acid
PubChem CID146486544
Molecular FormulaC23H14F2N4O5
Molecular Weight464.38 g/mol
Exact Mass464.09
IUPAC Name2-[[2-carboxy-5-(3,4-difluorophenyl)phenyl]carbamoyl]-5-(2H-triazol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)c(F)c2)cc1NC(=O)c1ccc(-c2cn[nH]n2)cc1C(=O)O
InChIInChI=1S/C23H14F2N4O5/c24-17-6-3-11(8-18(17)25)12-1-5-15(22(31)32)19(9-12)27-21(30)14-4-2-13(7-16(14)23(33)34)20-10-26-29-28-20/h1-10H,(H,27,30)(H,31,32)(H,33,34)(H,26,28,29)
InChIKeyDYBKQJAKZUHBBX-UHFFFAOYSA-N
XLogP4.07
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-carboxy-5-(3,4-difluorophenyl)phenyl]carbamoyl]-5-(2H-triazol-4-yl)benzoic acid?
The IUPAC name of 2-[[2-carboxy-5-(3,4-difluorophenyl)phenyl]carbamoyl]-5-(2H-triazol-4-yl)benzoic acid (CID 146486544) is 2-[[2-carboxy-5-(3,4-difluorophenyl)phenyl]carbamoyl]-5-(2H-triazol-4-yl)benzoic acid.
What is the SMILES notation for 2-[[2-carboxy-5-(3,4-difluorophenyl)phenyl]carbamoyl]-5-(2H-triazol-4-yl)benzoic acid?
The canonical SMILES for 2-[[2-carboxy-5-(3,4-difluorophenyl)phenyl]carbamoyl]-5-(2H-triazol-4-yl)benzoic acid is O=C(O)c1ccc(-c2ccc(F)c(F)c2)cc1NC(=O)c1ccc(-c2cn[nH]n2)cc1C(=O)O.
What is the InChIKey of 2-[[2-carboxy-5-(3,4-difluorophenyl)phenyl]carbamoyl]-5-(2H-triazol-4-yl)benzoic acid?
The InChIKey is DYBKQJAKZUHBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F2N4O5/c24-17-6-3-11(8-18(17)25)12-1-5-15(22(31)32)19(9-12)27-21(30)14-4-2-13(7-16(14)23(33)34)20-10-26-29-28-20/h1-10H,(H,27,30)(H,31,32)(H,33,34)(H,26,28,29).
What are the key properties of 2-[[2-carboxy-5-(3,4-difluorophenyl)phenyl]carbamoyl]-5-(2H-triazol-4-yl)benzoic acid?
2-[[2-carboxy-5-(3,4-difluorophenyl)phenyl]carbamoyl]-5-(2H-triazol-4-yl)benzoic acid has a molecular weight of 464.38 g/mol, XLogP of 4.07, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-carboxy-5-(3,4-difluorophenyl)phenyl]carbamoyl]-5-(2H-triazol-4-yl)benzoic acid is sourced from PubChem (CID 146486544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).