4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate

C26H14ClF3N3O4- — CID 138752730

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate
SMILESCc1cnc(-c2ccc3c(-c4ccc(C(=O)[O-])cc4)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)o1
InChIInChI=1S/C26H15ClF3N3O4/c1-13-12-31-23(37-13)16-9-10-17-20(11-16)33(32-22(17)14-5-7-15(8-6-14)25(35)36)24(34)21-18(26(28,29)30)3-2-4-19(21)27/h2-12H,1H3,(H,35,36)/p-1
InChIKeyQZUPDRDWKANKTI-UHFFFAOYSA-M
MW524.86 g/mol
LogP5.39
Rot. Bonds4

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate (PubChem CID 138752730) has the molecular formula C26H14ClF3N3O4- and a molecular weight of 524.86 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate
PubChem CID138752730
Molecular FormulaC26H14ClF3N3O4-
Molecular Weight524.86 g/mol
Exact Mass524.06
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate
SMILESCc1cnc(-c2ccc3c(-c4ccc(C(=O)[O-])cc4)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)o1
InChIInChI=1S/C26H15ClF3N3O4/c1-13-12-31-23(37-13)16-9-10-17-20(11-16)33(32-22(17)14-5-7-15(8-6-14)25(35)36)24(34)21-18(26(28,29)30)3-2-4-19(21)27/h2-12H,1H3,(H,35,36)/p-1
InChIKeyQZUPDRDWKANKTI-UHFFFAOYSA-M
XLogP5.39
TPSA101.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.86
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate with MolForge

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Related Compounds

methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate
CID 90039224
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-2-ylindazol-3-yl]benzoic acid
CID 73295762
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methylimidazol-4-yl)indazol-3-yl]benzoic acid
CID 90039191
methyl 4-[6-[5-(acetyloxymethyl)-1,3-oxazol-2-yl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate
CID 90039300
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid
CID 73295591
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoate
CID 90038542
methyl 4-[6-(aminomethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoate
CID 90039032
[2-chloro-6-(trifluoromethyl)phenyl]-[3-ethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]methanone
CID 123767013
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
CID 90038962
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxo-3H-1,3,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
CID 90039090
sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoic acid;hydride
CID 173468737
[2-chloro-6-(trifluoromethyl)phenyl]-[3-[3-(hydroxymethyl)phenyl]indazol-1-yl]methanone
CID 141356028

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate (CID 138752730) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate is Cc1cnc(-c2ccc3c(-c4ccc(C(=O)[O-])cc4)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)o1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate?
The InChIKey is QZUPDRDWKANKTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H15ClF3N3O4/c1-13-12-31-23(37-13)16-9-10-17-20(11-16)33(32-22(17)14-5-7-15(8-6-14)25(35)36)24(34)21-18(26(28,29)30)3-2-4-19(21)27/h2-12H,1H3,(H,35,36)/p-1.
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate has a molecular weight of 524.86 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate is sourced from PubChem (CID 138752730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).