4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-5-fluoro-2-methoxybenzoic acid

C23H12ClF5N2O4 — CID 88920205

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-5-fluoro-2-methoxybenzoic acid
SMILESCOc1cc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(F)cc1C(=O)O
InChIInChI=1S/C23H12ClF5N2O4/c1-35-17-9-10(15(26)8-11(17)22(33)34)20-19-14(25)6-3-7-16(19)31(30-20)21(32)18-12(23(27,28)29)4-2-5-13(18)24/h2-9H,1H3,(H,33,34)
InChIKeyICNODFKWCGRHEV-UHFFFAOYSA-N
MW510.80 g/mol
LogP6.05
Rot. Bonds4

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-5-fluoro-2-methoxybenzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-5-fluoro-2-methoxybenzoic acid (PubChem CID 88920205) has the molecular formula C23H12ClF5N2O4 and a molecular weight of 510.80 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-5-fluoro-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-5-fluoro-2-methoxybenzoic acid
PubChem CID88920205
Molecular FormulaC23H12ClF5N2O4
Molecular Weight510.80 g/mol
Exact Mass510.04
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-5-fluoro-2-methoxybenzoic acid
SMILESCOc1cc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(F)cc1C(=O)O
InChIInChI=1S/C23H12ClF5N2O4/c1-35-17-9-10(15(26)8-11(17)22(33)34)20-19-14(25)6-3-7-16(19)31(30-20)21(32)18-12(23(27,28)29)4-2-5-13(18)24/h2-9H,1H3,(H,33,34)
InChIKeyICNODFKWCGRHEV-UHFFFAOYSA-N
XLogP6.05
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.80
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-1h-Indazol-3-Yl}benzoic Acid
CID 68159303
4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-4-Fluoro-1h-Indazol-3-Yl}-3-Fluorobenzoic Acid
CID 88920218
4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indazol-3-yl)-2-hydroxybenzoic acid
CID 68278907
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-methoxybenzoic acid
CID 68278937
3-Chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 88920230
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid
CID 88920235
2-Chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 88920270
4-[6-(Azetidine-1-carbonyl)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
CID 72943688
4-[1-(2-Chloro-6-propan-2-yloxybenzoyl)indazol-3-yl]benzoic acid
CID 155547247
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 155561950
4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-6-(methoxycarbonylamino)-1H-indazol-3-yl)-3-fluorobenzoic acid
CID 73294907
4-[1-[[2-Chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-2-hydroxybenzoic acid
CID 73295032

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-5-fluoro-2-methoxybenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-5-fluoro-2-methoxybenzoic acid (CID 88920205) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-5-fluoro-2-methoxybenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-5-fluoro-2-methoxybenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-5-fluoro-2-methoxybenzoic acid is COc1cc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(F)cc1C(=O)O.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-5-fluoro-2-methoxybenzoic acid?
The InChIKey is ICNODFKWCGRHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12ClF5N2O4/c1-35-17-9-10(15(26)8-11(17)22(33)34)20-19-14(25)6-3-7-16(19)31(30-20)21(32)18-12(23(27,28)29)4-2-5-13(18)24/h2-9H,1H3,(H,33,34).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-5-fluoro-2-methoxybenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-5-fluoro-2-methoxybenzoic acid has a molecular weight of 510.80 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-5-fluoro-2-methoxybenzoic acid is sourced from PubChem (CID 88920205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).