N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide

C26H27FN4O3 — CID 3204787

IUPACN'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESO=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1)NCCc1ccccc1
InChIInChI=1S/C26H27FN4O3/c27-22-11-9-21(10-12-22)18-31(19-25(33)29-17-15-20-6-2-1-3-7-20)26(34)14-13-24(32)30-23-8-4-5-16-28-23/h1-12,16H,13-15,17-19H2,(H,29,33)(H,28,30,32)
InChIKeyIVKLUCYSJKFJSU-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.33
Rot. Bonds11

About N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide

N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 3204787) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide
PubChem CID3204787
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC NameN'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESO=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1)NCCc1ccccc1
InChIInChI=1S/C26H27FN4O3/c27-22-11-9-21(10-12-22)18-31(19-25(33)29-17-15-20-6-2-1-3-7-20)26(34)14-13-24(32)30-23-8-4-5-16-28-23/h1-12,16H,13-15,17-19H2,(H,29,33)(H,28,30,32)
InChIKeyIVKLUCYSJKFJSU-UHFFFAOYSA-N
XLogP3.33
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide (CID 3204787) is N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide is O=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1)NCCc1ccccc1.
What is the InChIKey of N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is IVKLUCYSJKFJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c27-22-11-9-21(10-12-22)18-31(19-25(33)29-17-15-20-6-2-1-3-7-20)26(34)14-13-24(32)30-23-8-4-5-16-28-23/h1-12,16H,13-15,17-19H2,(H,29,33)(H,28,30,32).
What are the key properties of N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide?
N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 462.53 g/mol, XLogP of 3.33, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3204787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).