2-(1,3-benzodioxol-5-yl)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)acetamide

C30H27FN2O4 — CID 42406482

IUPAC2-(1,3-benzodioxol-5-yl)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1
InChIInChI=1S/C30H27FN2O4/c31-26-7-4-22(5-8-26)12-15-35-27-3-1-2-25(16-27)20-33(19-23-10-13-32-14-11-23)30(34)18-24-6-9-28-29(17-24)37-21-36-28/h1-11,13-14,16-17H,12,15,18-21H2
InChIKeyLCTBYGQCZUTSGF-UHFFFAOYSA-N
MW498.55 g/mol
LogP5.34
Rot. Bonds10

About 2-(1,3-benzodioxol-5-yl)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)acetamide

2-(1,3-benzodioxol-5-yl)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 42406482) has the molecular formula C30H27FN2O4 and a molecular weight of 498.55 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID42406482
Molecular FormulaC30H27FN2O4
Molecular Weight498.55 g/mol
Exact Mass498.20
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1
InChIInChI=1S/C30H27FN2O4/c31-26-7-4-22(5-8-26)12-15-35-27-3-1-2-25(16-27)20-33(19-23-10-13-32-14-11-23)30(34)18-24-6-9-28-29(17-24)37-21-36-28/h1-11,13-14,16-17H,12,15,18-21H2
InChIKeyLCTBYGQCZUTSGF-UHFFFAOYSA-N
XLogP5.34
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)acetamide (CID 42406482) is 2-(1,3-benzodioxol-5-yl)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)acetamide is O=C(Cc1ccc2c(c1)OCO2)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is LCTBYGQCZUTSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O4/c31-26-7-4-22(5-8-26)12-15-35-27-3-1-2-25(16-27)20-33(19-23-10-13-32-14-11-23)30(34)18-24-6-9-28-29(17-24)37-21-36-28/h1-11,13-14,16-17H,12,15,18-21H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)acetamide?
2-(1,3-benzodioxol-5-yl)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 498.55 g/mol, XLogP of 5.34, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 42406482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).