ethyl 2-[2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate

C21H18Cl2F3N3O4 — CID 54116994

IUPACethyl 2-[2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate
SMILESCCOC(=O)CNC(=O)C(C)Oc1ccc2cnn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2c1
InChIInChI=1S/C21H18Cl2F3N3O4/c1-3-32-18(30)10-27-20(31)11(2)33-14-5-4-12-9-28-29(17(12)8-14)19-15(22)6-13(7-16(19)23)21(24,25)26/h4-9,11H,3,10H2,1-2H3,(H,27,31)
InChIKeyNLAASXCMAKNTCP-UHFFFAOYSA-N
MW504.29 g/mol
LogP4.80
Rot. Bonds7

About ethyl 2-[2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate

ethyl 2-[2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate (PubChem CID 54116994) has the molecular formula C21H18Cl2F3N3O4 and a molecular weight of 504.29 g/mol. Its IUPAC name is ethyl 2-[2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate
PubChem CID54116994
Molecular FormulaC21H18Cl2F3N3O4
Molecular Weight504.29 g/mol
Exact Mass503.06
IUPAC Nameethyl 2-[2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate
SMILESCCOC(=O)CNC(=O)C(C)Oc1ccc2cnn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2c1
InChIInChI=1S/C21H18Cl2F3N3O4/c1-3-32-18(30)10-27-20(31)11(2)33-14-5-4-12-9-28-29(17(12)8-14)19-15(22)6-13(7-16(19)23)21(24,25)26/h4-9,11H,3,10H2,1-2H3,(H,27,31)
InChIKeyNLAASXCMAKNTCP-UHFFFAOYSA-N
XLogP4.80
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.29
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate?
The IUPAC name of ethyl 2-[2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate (CID 54116994) is ethyl 2-[2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate.
What is the SMILES notation for ethyl 2-[2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate?
The canonical SMILES for ethyl 2-[2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate is CCOC(=O)CNC(=O)C(C)Oc1ccc2cnn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2c1.
What is the InChIKey of ethyl 2-[2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate?
The InChIKey is NLAASXCMAKNTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O4/c1-3-32-18(30)10-27-20(31)11(2)33-14-5-4-12-9-28-29(17(12)8-14)19-15(22)6-13(7-16(19)23)21(24,25)26/h4-9,11H,3,10H2,1-2H3,(H,27,31).
What are the key properties of ethyl 2-[2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate?
ethyl 2-[2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate has a molecular weight of 504.29 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate is sourced from PubChem (CID 54116994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).