5-amino-N-(3-cyano-4-fluorophenyl)-2-methylpentanamide

C13H16FN3O — CID 113440983

IUPAC5-amino-N-(3-cyano-4-fluorophenyl)-2-methylpentanamide
SMILESCC(CCCN)C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H16FN3O/c1-9(3-2-6-15)13(18)17-11-4-5-12(14)10(7-11)8-16/h4-5,7,9H,2-3,6,15H2,1H3,(H,17,18)
InChIKeyHEJHSPVJYWJIMK-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.01
Rot. Bonds5

About 5-amino-N-(3-cyano-4-fluorophenyl)-2-methylpentanamide

5-amino-N-(3-cyano-4-fluorophenyl)-2-methylpentanamide (PubChem CID 113440983) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 5-amino-N-(3-cyano-4-fluorophenyl)-2-methylpentanamide.

Molecular Properties

Compound Name5-amino-N-(3-cyano-4-fluorophenyl)-2-methylpentanamide
PubChem CID113440983
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name5-amino-N-(3-cyano-4-fluorophenyl)-2-methylpentanamide
SMILESCC(CCCN)C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H16FN3O/c1-9(3-2-6-15)13(18)17-11-4-5-12(14)10(7-11)8-16/h4-5,7,9H,2-3,6,15H2,1H3,(H,17,18)
InChIKeyHEJHSPVJYWJIMK-UHFFFAOYSA-N
XLogP2.01
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-(3,4-difluorophenyl)-2-methylbutanamide
CID 80542126
2-bromo-N-(3-cyano-4-fluorophenyl)butanamide
CID 62855843
2-amino-N-(3-cyano-4-fluorophenyl)-3-methoxypropanamide
CID 81088111
5-amino-N-(4-cyano-2-fluorophenyl)-2-methylpentanamide
CID 104685438
5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid
CID 80542603
5-amino-2-methyl-N-(4-methylsulfanylphenyl)pentanamide
CID 104683445
5-amino-N-(3-chloro-5-fluorophenyl)-2-methylpentanamide
CID 107365873
2-(3-cyano-4-fluoroanilino)hexanoic acid
CID 103247911
5-[(6-amino-2-methylheptanoyl)amino]-2-fluorobenzamide
CID 65290752
propan-2-yl N-(3-cyano-4-fluorophenyl)carbamate
CID 62316495
3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid
CID 62316458
1-(3-cyano-4-fluorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110932007

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-cyano-4-fluorophenyl)-2-methylpentanamide?
The IUPAC name of 5-amino-N-(3-cyano-4-fluorophenyl)-2-methylpentanamide (CID 113440983) is 5-amino-N-(3-cyano-4-fluorophenyl)-2-methylpentanamide.
What is the SMILES notation for 5-amino-N-(3-cyano-4-fluorophenyl)-2-methylpentanamide?
The canonical SMILES for 5-amino-N-(3-cyano-4-fluorophenyl)-2-methylpentanamide is CC(CCCN)C(=O)Nc1ccc(F)c(C#N)c1.
What is the InChIKey of 5-amino-N-(3-cyano-4-fluorophenyl)-2-methylpentanamide?
The InChIKey is HEJHSPVJYWJIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-9(3-2-6-15)13(18)17-11-4-5-12(14)10(7-11)8-16/h4-5,7,9H,2-3,6,15H2,1H3,(H,17,18).
What are the key properties of 5-amino-N-(3-cyano-4-fluorophenyl)-2-methylpentanamide?
5-amino-N-(3-cyano-4-fluorophenyl)-2-methylpentanamide has a molecular weight of 249.29 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3-cyano-4-fluorophenyl)-2-methylpentanamide is sourced from PubChem (CID 113440983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).