2-[[2-carboxy-5-(3,4-difluorophenyl)benzoyl]amino]-5-chloro-4-(2H-triazol-4-yl)benzoic acid

C23H13ClF2N4O5 — CID 146486428

IUPAC2-[[2-carboxy-5-(3,4-difluorophenyl)benzoyl]amino]-5-chloro-4-(2H-triazol-4-yl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(-c2cn[nH]n2)cc1NC(=O)c1cc(-c2ccc(F)c(F)c2)ccc1C(=O)O
InChIInChI=1S/C23H13ClF2N4O5/c24-16-7-15(23(34)35)19(8-14(16)20-9-27-30-29-20)28-21(31)13-5-10(1-3-12(13)22(32)33)11-2-4-17(25)18(26)6-11/h1-9H,(H,28,31)(H,32,33)(H,34,35)(H,27,29,30)
InChIKeySDDZNHJGEHBFGP-UHFFFAOYSA-N
MW498.83 g/mol
LogP4.72
Rot. Bonds6

About 2-[[2-carboxy-5-(3,4-difluorophenyl)benzoyl]amino]-5-chloro-4-(2H-triazol-4-yl)benzoic acid

2-[[2-carboxy-5-(3,4-difluorophenyl)benzoyl]amino]-5-chloro-4-(2H-triazol-4-yl)benzoic acid (PubChem CID 146486428) has the molecular formula C23H13ClF2N4O5 and a molecular weight of 498.83 g/mol. Its IUPAC name is 2-[[2-carboxy-5-(3,4-difluorophenyl)benzoyl]amino]-5-chloro-4-(2H-triazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-[[2-carboxy-5-(3,4-difluorophenyl)benzoyl]amino]-5-chloro-4-(2H-triazol-4-yl)benzoic acid
PubChem CID146486428
Molecular FormulaC23H13ClF2N4O5
Molecular Weight498.83 g/mol
Exact Mass498.05
IUPAC Name2-[[2-carboxy-5-(3,4-difluorophenyl)benzoyl]amino]-5-chloro-4-(2H-triazol-4-yl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(-c2cn[nH]n2)cc1NC(=O)c1cc(-c2ccc(F)c(F)c2)ccc1C(=O)O
InChIInChI=1S/C23H13ClF2N4O5/c24-16-7-15(23(34)35)19(8-14(16)20-9-27-30-29-20)28-21(31)13-5-10(1-3-12(13)22(32)33)11-2-4-17(25)18(26)6-11/h1-9H,(H,28,31)(H,32,33)(H,34,35)(H,27,29,30)
InChIKeySDDZNHJGEHBFGP-UHFFFAOYSA-N
XLogP4.72
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.83
LogP ≤ 54.72
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)benzoyl]amino]-5-chloro-4-(2H-triazol-4-yl)benzoic acid?
The IUPAC name of 2-[[2-carboxy-5-(3,4-difluorophenyl)benzoyl]amino]-5-chloro-4-(2H-triazol-4-yl)benzoic acid (CID 146486428) is 2-[[2-carboxy-5-(3,4-difluorophenyl)benzoyl]amino]-5-chloro-4-(2H-triazol-4-yl)benzoic acid.
What is the SMILES notation for 2-[[2-carboxy-5-(3,4-difluorophenyl)benzoyl]amino]-5-chloro-4-(2H-triazol-4-yl)benzoic acid?
The canonical SMILES for 2-[[2-carboxy-5-(3,4-difluorophenyl)benzoyl]amino]-5-chloro-4-(2H-triazol-4-yl)benzoic acid is O=C(O)c1cc(Cl)c(-c2cn[nH]n2)cc1NC(=O)c1cc(-c2ccc(F)c(F)c2)ccc1C(=O)O.
What is the InChIKey of 2-[[2-carboxy-5-(3,4-difluorophenyl)benzoyl]amino]-5-chloro-4-(2H-triazol-4-yl)benzoic acid?
The InChIKey is SDDZNHJGEHBFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF2N4O5/c24-16-7-15(23(34)35)19(8-14(16)20-9-27-30-29-20)28-21(31)13-5-10(1-3-12(13)22(32)33)11-2-4-17(25)18(26)6-11/h1-9H,(H,28,31)(H,32,33)(H,34,35)(H,27,29,30).
What are the key properties of 2-[[2-carboxy-5-(3,4-difluorophenyl)benzoyl]amino]-5-chloro-4-(2H-triazol-4-yl)benzoic acid?
2-[[2-carboxy-5-(3,4-difluorophenyl)benzoyl]amino]-5-chloro-4-(2H-triazol-4-yl)benzoic acid has a molecular weight of 498.83 g/mol, XLogP of 4.72, 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)benzoyl]amino]-5-chloro-4-(2H-triazol-4-yl)benzoic acid is sourced from PubChem (CID 146486428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).