ethyl 6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate

C24H18F3N3O3 — CID 46234711

IUPACethyl 6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)ccc12
InChIInChI=1S/C24H18F3N3O3/c1-2-33-23(32)21-19-11-8-15(13-20(19)29-30-21)14-6-9-18(10-7-14)28-22(31)16-4-3-5-17(12-16)24(25,26)27/h3-13H,2H2,1H3,(H,28,31)(H,29,30)
InChIKeyFQKWLUSQWAHBPI-UHFFFAOYSA-N
MW453.42 g/mol
LogP5.68
Rot. Bonds5

About ethyl 6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate

ethyl 6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate (PubChem CID 46234711) has the molecular formula C24H18F3N3O3 and a molecular weight of 453.42 g/mol. Its IUPAC name is ethyl 6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
PubChem CID46234711
Molecular FormulaC24H18F3N3O3
Molecular Weight453.42 g/mol
Exact Mass453.13
IUPAC Nameethyl 6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)ccc12
InChIInChI=1S/C24H18F3N3O3/c1-2-33-23(32)21-19-11-8-15(13-20(19)29-30-21)14-6-9-18(10-7-14)28-22(31)16-4-3-5-17(12-16)24(25,26)27/h3-13H,2H2,1H3,(H,28,31)(H,29,30)
InChIKeyFQKWLUSQWAHBPI-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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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
The IUPAC name of ethyl 6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate (CID 46234711) is ethyl 6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate is CCOC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)ccc12.
What is the InChIKey of ethyl 6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
The InChIKey is FQKWLUSQWAHBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O3/c1-2-33-23(32)21-19-11-8-15(13-20(19)29-30-21)14-6-9-18(10-7-14)28-22(31)16-4-3-5-17(12-16)24(25,26)27/h3-13H,2H2,1H3,(H,28,31)(H,29,30).
What are the key properties of ethyl 6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
ethyl 6-[4-[[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-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate is sourced from PubChem (CID 46234711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).