3-ethoxy-4-(pyridin-3-ylmethoxy)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide

C25H25F3N2O4 — CID 30838230

IUPAC3-ethoxy-4-(pyridin-3-ylmethoxy)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide
SMILESCCOc1cc(C(=O)NCc2ccc(COCC(F)(F)F)cc2)ccc1OCc1cccnc1
InChIInChI=1S/C25H25F3N2O4/c1-2-33-23-12-21(9-10-22(23)34-16-20-4-3-11-29-13-20)24(31)30-14-18-5-7-19(8-6-18)15-32-17-25(26,27)28/h3-13H,2,14-17H2,1H3,(H,30,31)
InChIKeyUDFKERWIYKOKMR-UHFFFAOYSA-N
MW474.48 g/mol
LogP5.07
Rot. Bonds11

About 3-ethoxy-4-(pyridin-3-ylmethoxy)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide

3-ethoxy-4-(pyridin-3-ylmethoxy)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide (PubChem CID 30838230) has the molecular formula C25H25F3N2O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is 3-ethoxy-4-(pyridin-3-ylmethoxy)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-ethoxy-4-(pyridin-3-ylmethoxy)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide
PubChem CID30838230
Molecular FormulaC25H25F3N2O4
Molecular Weight474.48 g/mol
Exact Mass474.18
IUPAC Name3-ethoxy-4-(pyridin-3-ylmethoxy)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide
SMILESCCOc1cc(C(=O)NCc2ccc(COCC(F)(F)F)cc2)ccc1OCc1cccnc1
InChIInChI=1S/C25H25F3N2O4/c1-2-33-23-12-21(9-10-22(23)34-16-20-4-3-11-29-13-20)24(31)30-14-18-5-7-19(8-6-18)15-32-17-25(26,27)28/h3-13H,2,14-17H2,1H3,(H,30,31)
InChIKeyUDFKERWIYKOKMR-UHFFFAOYSA-N
XLogP5.07
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(pyridin-3-ylmethoxy)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide?
The IUPAC name of 3-ethoxy-4-(pyridin-3-ylmethoxy)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide (CID 30838230) is 3-ethoxy-4-(pyridin-3-ylmethoxy)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-ethoxy-4-(pyridin-3-ylmethoxy)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-ethoxy-4-(pyridin-3-ylmethoxy)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide is CCOc1cc(C(=O)NCc2ccc(COCC(F)(F)F)cc2)ccc1OCc1cccnc1.
What is the InChIKey of 3-ethoxy-4-(pyridin-3-ylmethoxy)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide?
The InChIKey is UDFKERWIYKOKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O4/c1-2-33-23-12-21(9-10-22(23)34-16-20-4-3-11-29-13-20)24(31)30-14-18-5-7-19(8-6-18)15-32-17-25(26,27)28/h3-13H,2,14-17H2,1H3,(H,30,31).
What are the key properties of 3-ethoxy-4-(pyridin-3-ylmethoxy)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide?
3-ethoxy-4-(pyridin-3-ylmethoxy)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide has a molecular weight of 474.48 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(pyridin-3-ylmethoxy)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 30838230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).