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

C21H25FN4O3 — CID 3204979

IUPACN'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESCC(C)NC(=O)CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C21H25FN4O3/c1-15(2)24-20(28)14-26(13-16-6-8-17(22)9-7-16)21(29)11-10-19(27)25-18-5-3-4-12-23-18/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,24,28)(H,23,25,27)
InChIKeyNVVJXRPKCROESY-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.49
Rot. Bonds9

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

N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 3204979) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
PubChem CID3204979
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC NameN'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESCC(C)NC(=O)CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C21H25FN4O3/c1-15(2)24-20(28)14-26(13-16-6-8-17(22)9-7-16)21(29)11-10-19(27)25-18-5-3-4-12-23-18/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,24,28)(H,23,25,27)
InChIKeyNVVJXRPKCROESY-UHFFFAOYSA-N
XLogP2.49
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide (CID 3204979) is N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide is CC(C)NC(=O)CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1.
What is the InChIKey of N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is NVVJXRPKCROESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-15(2)24-20(28)14-26(13-16-6-8-17(22)9-7-16)21(29)11-10-19(27)25-18-5-3-4-12-23-18/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,24,28)(H,23,25,27).
What are the key properties of N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 400.45 g/mol, XLogP of 2.49, 9 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-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3204979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).