ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate

C24H18F3N3O3 — CID 46235932

IUPACethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2cc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc12
InChIInChI=1S/C24H18F3N3O3/c1-2-33-23(32)21-19-10-9-15(13-20(19)29-30-21)14-5-4-8-18(12-14)28-22(31)16-6-3-7-17(11-16)24(25,26)27/h3-13H,2H2,1H3,(H,28,31)(H,29,30)
InChIKeyMXWDASTWMGSSKE-UHFFFAOYSA-N
MW453.42 g/mol
LogP5.68
Rot. Bonds5

About ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate

ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate (PubChem CID 46235932) has the molecular formula C24H18F3N3O3 and a molecular weight of 453.42 g/mol. Its IUPAC name is ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
PubChem CID46235932
Molecular FormulaC24H18F3N3O3
Molecular Weight453.42 g/mol
Exact Mass453.13
IUPAC Nameethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2cc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc12
InChIInChI=1S/C24H18F3N3O3/c1-2-33-23(32)21-19-10-9-15(13-20(19)29-30-21)14-5-4-8-18(12-14)28-22(31)16-6-3-7-17(11-16)24(25,26)27/h3-13H,2H2,1H3,(H,28,31)(H,29,30)
InChIKeyMXWDASTWMGSSKE-UHFFFAOYSA-N
XLogP5.68
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
CID 46234241
ethyl 6-(3-aminophenyl)-1H-indazole-3-carboxylate
CID 46235778
ethyl 6-[2-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate
CID 67679689
ethyl 5-[[3-(trifluoromethyl)benzoyl]amino]thiadiazole-4-carboxylate
CID 155256709
N-[3-[4-(hydroxycarbamoyl)phenyl]phenyl]-3-(trifluoromethyl)benzamide
CID 10126715
[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]-2-methylpropyl] 1H-indazole-3-carboxylate
CID 174590959
4-oxo-N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3H-phthalazine-1-carboxamide
CID 166193163
ethyl 3-[[4-methoxy-3-[3-(trifluoromethyl)anilino]benzoyl]amino]benzoate
CID 54422821
N-[3-(1H-benzimidazol-2-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 4124334
N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indazol-3-yl]pyridine-3-carboxamide
CID 143770344
N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 2684380
4-methyl-3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155532218

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
The IUPAC name of ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate (CID 46235932) is ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
The canonical SMILES for ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate is CCOC(=O)c1n[nH]c2cc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc12.
What is the InChIKey of ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
The InChIKey is MXWDASTWMGSSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O3/c1-2-33-23(32)21-19-10-9-15(13-20(19)29-30-21)14-5-4-8-18(12-14)28-22(31)16-6-3-7-17(11-16)24(25,26)27/h3-13H,2H2,1H3,(H,28,31)(H,29,30).
What are the key properties of ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate has a molecular weight of 453.42 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate is sourced from PubChem (CID 46235932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).