N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide

C25H23FN4O5 — CID 3204843

IUPACN'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCO2)NCc1ccc(F)cc1
InChIInChI=1S/C25H23FN4O5/c26-18-6-4-17(5-7-18)14-28-24(32)15-30(19-8-9-20-21(13-19)35-16-34-20)25(33)11-10-23(31)29-22-3-1-2-12-27-22/h1-9,12-13H,10-11,14-16H2,(H,28,32)(H,27,29,31)
InChIKeyATRGLUOXQMZJIC-UHFFFAOYSA-N
MW478.48 g/mol
LogP3.02
Rot. Bonds9

About N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide

N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 3204843) has the molecular formula C25H23FN4O5 and a molecular weight of 478.48 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide
PubChem CID3204843
Molecular FormulaC25H23FN4O5
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCO2)NCc1ccc(F)cc1
InChIInChI=1S/C25H23FN4O5/c26-18-6-4-17(5-7-18)14-28-24(32)15-30(19-8-9-20-21(13-19)35-16-34-20)25(33)11-10-23(31)29-22-3-1-2-12-27-22/h1-9,12-13H,10-11,14-16H2,(H,28,32)(H,27,29,31)
InChIKeyATRGLUOXQMZJIC-UHFFFAOYSA-N
XLogP3.02
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide (CID 3204843) is N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide is O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCO2)NCc1ccc(F)cc1.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is ATRGLUOXQMZJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O5/c26-18-6-4-17(5-7-18)14-28-24(32)15-30(19-8-9-20-21(13-19)35-16-34-20)25(33)11-10-23(31)29-22-3-1-2-12-27-22/h1-9,12-13H,10-11,14-16H2,(H,28,32)(H,27,29,31).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 478.48 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3204843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).