N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide

C26H20F3N3O4 — CID 162357606

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide
SMILESO=C(NCCc1ccc2c(c1)OCCO2)c1c(Oc2cccc(C(F)(F)F)c2)nnc2ccccc12
InChIInChI=1S/C26H20F3N3O4/c27-26(28,29)17-4-3-5-18(15-17)36-25-23(19-6-1-2-7-20(19)31-32-25)24(33)30-11-10-16-8-9-21-22(14-16)35-13-12-34-21/h1-9,14-15H,10-13H2,(H,30,33)
InChIKeyIYZNJESKDJEYLG-UHFFFAOYSA-N
MW495.46 g/mol
LogP5.18
Rot. Bonds6

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide (PubChem CID 162357606) has the molecular formula C26H20F3N3O4 and a molecular weight of 495.46 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide
PubChem CID162357606
Molecular FormulaC26H20F3N3O4
Molecular Weight495.46 g/mol
Exact Mass495.14
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide
SMILESO=C(NCCc1ccc2c(c1)OCCO2)c1c(Oc2cccc(C(F)(F)F)c2)nnc2ccccc12
InChIInChI=1S/C26H20F3N3O4/c27-26(28,29)17-4-3-5-18(15-17)36-25-23(19-6-1-2-7-20(19)31-32-25)24(33)30-11-10-16-8-9-21-22(14-16)35-13-12-34-21/h1-9,14-15H,10-13H2,(H,30,33)
InChIKeyIYZNJESKDJEYLG-UHFFFAOYSA-N
XLogP5.18
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(trifluoromethyl)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]cinnoline-4-carboxamide
CID 168803266
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 16596840
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 16595965
N-(2-cyclopropyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide
CID 162357615
N-[2-(4-chlorophenyl)-2,2-difluoroethyl]-3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]cinnoline-4-carboxamide
CID 162357565
3-(4-chlorophenoxy)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]cinnoline-4-carboxamide
CID 162357806
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(2-fluorophenyl)furan-2-carboxamide
CID 51109880
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethyl)phenoxy]methyl]benzamide
CID 172898191
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 2677541
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-benzofuran-2-carboxamide
CID 2603932
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(methylamino)acetamide
CID 24694943
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-phenoxyethyl)acetamide
CID 26903201

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide (CID 162357606) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide is O=C(NCCc1ccc2c(c1)OCCO2)c1c(Oc2cccc(C(F)(F)F)c2)nnc2ccccc12.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide?
The InChIKey is IYZNJESKDJEYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O4/c27-26(28,29)17-4-3-5-18(15-17)36-25-23(19-6-1-2-7-20(19)31-32-25)24(33)30-11-10-16-8-9-21-22(14-16)35-13-12-34-21/h1-9,14-15H,10-13H2,(H,30,33).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide has a molecular weight of 495.46 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide is sourced from PubChem (CID 162357606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).