N-(5-amino-2-fluorophenyl)-3-(3-oxopiperazin-1-yl)propanamide

C13H17FN4O2 — CID 16779095

IUPACN-(5-amino-2-fluorophenyl)-3-(3-oxopiperazin-1-yl)propanamide
SMILESNc1ccc(F)c(NC(=O)CCN2CCNC(=O)C2)c1
InChIInChI=1S/C13H17FN4O2/c14-10-2-1-9(15)7-11(10)17-12(19)3-5-18-6-4-16-13(20)8-18/h1-2,7H,3-6,8,15H2,(H,16,20)(H,17,19)
InChIKeyYNZXSBKYWMFIKM-UHFFFAOYSA-N
MW280.30 g/mol
LogP0.17
Rot. Bonds4

About N-(5-amino-2-fluorophenyl)-3-(3-oxopiperazin-1-yl)propanamide

N-(5-amino-2-fluorophenyl)-3-(3-oxopiperazin-1-yl)propanamide (PubChem CID 16779095) has the molecular formula C13H17FN4O2 and a molecular weight of 280.30 g/mol. Its IUPAC name is N-(5-amino-2-fluorophenyl)-3-(3-oxopiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(5-amino-2-fluorophenyl)-3-(3-oxopiperazin-1-yl)propanamide
PubChem CID16779095
Molecular FormulaC13H17FN4O2
Molecular Weight280.30 g/mol
Exact Mass280.13
IUPAC NameN-(5-amino-2-fluorophenyl)-3-(3-oxopiperazin-1-yl)propanamide
SMILESNc1ccc(F)c(NC(=O)CCN2CCNC(=O)C2)c1
InChIInChI=1S/C13H17FN4O2/c14-10-2-1-9(15)7-11(10)17-12(19)3-5-18-6-4-16-13(20)8-18/h1-2,7H,3-6,8,15H2,(H,16,20)(H,17,19)
InChIKeyYNZXSBKYWMFIKM-UHFFFAOYSA-N
XLogP0.17
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-fluorophenyl)-3-(3-oxopiperazin-1-yl)propanamide?
The IUPAC name of N-(5-amino-2-fluorophenyl)-3-(3-oxopiperazin-1-yl)propanamide (CID 16779095) is N-(5-amino-2-fluorophenyl)-3-(3-oxopiperazin-1-yl)propanamide.
What is the SMILES notation for N-(5-amino-2-fluorophenyl)-3-(3-oxopiperazin-1-yl)propanamide?
The canonical SMILES for N-(5-amino-2-fluorophenyl)-3-(3-oxopiperazin-1-yl)propanamide is Nc1ccc(F)c(NC(=O)CCN2CCNC(=O)C2)c1.
What is the InChIKey of N-(5-amino-2-fluorophenyl)-3-(3-oxopiperazin-1-yl)propanamide?
The InChIKey is YNZXSBKYWMFIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O2/c14-10-2-1-9(15)7-11(10)17-12(19)3-5-18-6-4-16-13(20)8-18/h1-2,7H,3-6,8,15H2,(H,16,20)(H,17,19).
What are the key properties of N-(5-amino-2-fluorophenyl)-3-(3-oxopiperazin-1-yl)propanamide?
N-(5-amino-2-fluorophenyl)-3-(3-oxopiperazin-1-yl)propanamide has a molecular weight of 280.30 g/mol, XLogP of 0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-fluorophenyl)-3-(3-oxopiperazin-1-yl)propanamide is sourced from PubChem (CID 16779095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).