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

C25H23FN4O5 — CID 3205251

IUPACN'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1cccc(F)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H23FN4O5/c26-18-4-3-5-19(13-18)30(25(33)10-9-23(31)29-22-6-1-2-11-27-22)15-24(32)28-14-17-7-8-20-21(12-17)35-16-34-20/h1-8,11-13H,9-10,14-16H2,(H,28,32)(H,27,29,31)
InChIKeyVSQBXLNGHMNSKY-UHFFFAOYSA-N
MW478.48 g/mol
LogP3.02
Rot. Bonds9

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

N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide (PubChem CID 3205251) has the molecular formula C25H23FN4O5 and a molecular weight of 478.48 g/mol. Its IUPAC name is N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide
PubChem CID3205251
Molecular FormulaC25H23FN4O5
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC NameN'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1cccc(F)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H23FN4O5/c26-18-4-3-5-19(13-18)30(25(33)10-9-23(31)29-22-6-1-2-11-27-22)15-24(32)28-14-17-7-8-20-21(12-17)35-16-34-20/h1-8,11-13H,9-10,14-16H2,(H,28,32)(H,27,29,31)
InChIKeyVSQBXLNGHMNSKY-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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Related Compounds

Piperazine, 1-(3,4-methylenedioxybenzyl)-4-(2-pyridyl)-
CID 100984
3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester
CID 10390369
methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 16116169
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide
CID 16114993
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(6-fluoropyridin-2-yl)-2-piperazineacetamide
CID 16115113
4-(acetyl)-N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide
CID 16115898
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-methyl-2-piperazineacetamide
CID 16115900
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(phenylmethyl)-2-piperazineacetamide
CID 16114867
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-[(methylamino)carbonyl]-2-piperazineacetamide
CID 16114992
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-imidazol-yl)-4-pyrimidinyl]-4-[[(phenylmethyl)amino]carbonyl]-2-piperazineacetamide
CID 16114995
2-((R)-4-(2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl)-1-isobutyrylpiperazin-2-yl)-N-(benzo[d][1,3]dioxol-5-ylmethyl)acetamide
CID 16115744
3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide
CID 16116043

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide (CID 3205251) is N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide is O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1cccc(F)c1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide?
The InChIKey is VSQBXLNGHMNSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O5/c26-18-4-3-5-19(13-18)30(25(33)10-9-23(31)29-22-6-1-2-11-27-22)15-24(32)28-14-17-7-8-20-21(12-17)35-16-34-20/h1-8,11-13H,9-10,14-16H2,(H,28,32)(H,27,29,31).
What are the key properties of N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide?
N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-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'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3205251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).