methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-fluorobenzoate

C23H12ClF5N2O3 — CID 88920278

IUPACmethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(F)c1
InChIInChI=1S/C23H12ClF5N2O3/c1-34-22(33)11-8-9-12(16(26)10-11)20-19-15(25)6-3-7-17(19)31(30-20)21(32)18-13(23(27,28)29)4-2-5-14(18)24/h2-10H,1H3
InChIKeyZEWRNPOXWHJBFF-UHFFFAOYSA-N
MW494.80 g/mol
LogP6.13
Rot. Bonds3

About methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-fluorobenzoate

methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-fluorobenzoate (PubChem CID 88920278) has the molecular formula C23H12ClF5N2O3 and a molecular weight of 494.80 g/mol. Its IUPAC name is methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-fluorobenzoate
PubChem CID88920278
Molecular FormulaC23H12ClF5N2O3
Molecular Weight494.80 g/mol
Exact Mass494.05
IUPAC Namemethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(F)c1
InChIInChI=1S/C23H12ClF5N2O3/c1-34-22(33)11-8-9-12(16(26)10-11)20-19-15(25)6-3-7-17(19)31(30-20)21(32)18-13(23(27,28)29)4-2-5-14(18)24/h2-10H,1H3
InChIKeyZEWRNPOXWHJBFF-UHFFFAOYSA-N
XLogP6.13
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-fluorobenzoate with MolForge

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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-(2,6-Dichlorobenzoyl)indazol-3-yl]benzoic acid
CID 60162553
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
Sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoate
CID 68279056
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 73293431
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
Ethyl 4-[1-[(2-chlorophenyl)methyl]indazol-3-yl]benzoate
CID 24755957
Ethyl 4-[1-[(3-chlorophenyl)methyl]indazol-3-yl]benzoate
CID 24873525

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-fluorobenzoate (CID 88920278) is methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(F)c1.
What is the InChIKey of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-fluorobenzoate?
The InChIKey is ZEWRNPOXWHJBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12ClF5N2O3/c1-34-22(33)11-8-9-12(16(26)10-11)20-19-15(25)6-3-7-17(19)31(30-20)21(32)18-13(23(27,28)29)4-2-5-14(18)24/h2-10H,1H3.
What are the key properties of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-fluorobenzoate?
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-fluorobenzoate has a molecular weight of 494.80 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-fluorobenzoate is sourced from PubChem (CID 88920278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).