4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2,5-dioxoimidazolidin-4-yl)indazol-3-yl]-3-fluorobenzoic acid

C25H13ClF4N4O5 — CID 73295930

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2,5-dioxoimidazolidin-4-yl)indazol-3-yl]-3-fluorobenzoic acid
SMILESO=C1NC(=O)C(c2ccc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)N1
InChIInChI=1S/C25H13ClF4N4O5/c26-15-3-1-2-14(25(28,29)30)18(15)22(36)34-17-9-10(19-21(35)32-24(39)31-19)4-7-13(17)20(33-34)12-6-5-11(23(37)38)8-16(12)27/h1-9,19H,(H,37,38)(H2,31,32,35,39)
InChIKeyYNUXZWMHLUWWNJ-UHFFFAOYSA-N
MW560.85 g/mol
LogP4.78
Rot. Bonds4

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2,5-dioxoimidazolidin-4-yl)indazol-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2,5-dioxoimidazolidin-4-yl)indazol-3-yl]-3-fluorobenzoic acid (PubChem CID 73295930) has the molecular formula C25H13ClF4N4O5 and a molecular weight of 560.85 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2,5-dioxoimidazolidin-4-yl)indazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2,5-dioxoimidazolidin-4-yl)indazol-3-yl]-3-fluorobenzoic acid
PubChem CID73295930
Molecular FormulaC25H13ClF4N4O5
Molecular Weight560.85 g/mol
Exact Mass560.05
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2,5-dioxoimidazolidin-4-yl)indazol-3-yl]-3-fluorobenzoic acid
SMILESO=C1NC(=O)C(c2ccc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)N1
InChIInChI=1S/C25H13ClF4N4O5/c26-15-3-1-2-14(25(28,29)30)18(15)22(36)34-17-9-10(19-21(35)32-24(39)31-19)4-7-13(17)20(33-34)12-6-5-11(23(37)38)8-16(12)27/h1-9,19H,(H,37,38)(H2,31,32,35,39)
InChIKeyYNUXZWMHLUWWNJ-UHFFFAOYSA-N
XLogP4.78
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.85
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2,5-dioxoimidazolidin-4-yl)indazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2,5-dioxoimidazolidin-4-yl)indazol-3-yl]-3-fluorobenzoic acid (CID 73295930) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2,5-dioxoimidazolidin-4-yl)indazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2,5-dioxoimidazolidin-4-yl)indazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2,5-dioxoimidazolidin-4-yl)indazol-3-yl]-3-fluorobenzoic acid is O=C1NC(=O)C(c2ccc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)N1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2,5-dioxoimidazolidin-4-yl)indazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is YNUXZWMHLUWWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13ClF4N4O5/c26-15-3-1-2-14(25(28,29)30)18(15)22(36)34-17-9-10(19-21(35)32-24(39)31-19)4-7-13(17)20(33-34)12-6-5-11(23(37)38)8-16(12)27/h1-9,19H,(H,37,38)(H2,31,32,35,39).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2,5-dioxoimidazolidin-4-yl)indazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2,5-dioxoimidazolidin-4-yl)indazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 560.85 g/mol, XLogP of 4.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2,5-dioxoimidazolidin-4-yl)indazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73295930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).