N-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide

C13H15F3N4O2 — CID 16778689

IUPACN-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide
SMILESNc1ccc(NC(=O)CN2CCNC(=O)C2)cc1C(F)(F)F
InChIInChI=1S/C13H15F3N4O2/c14-13(15,16)9-5-8(1-2-10(9)17)19-12(22)7-20-4-3-18-11(21)6-20/h1-2,5H,3-4,6-7,17H2,(H,18,21)(H,19,22)
InChIKeyHIFXIHYSSYZANY-UHFFFAOYSA-N
MW316.28 g/mol
LogP0.66
Rot. Bonds3

About N-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide

N-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide (PubChem CID 16778689) has the molecular formula C13H15F3N4O2 and a molecular weight of 316.28 g/mol. Its IUPAC name is N-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide
PubChem CID16778689
Molecular FormulaC13H15F3N4O2
Molecular Weight316.28 g/mol
Exact Mass316.11
IUPAC NameN-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide
SMILESNc1ccc(NC(=O)CN2CCNC(=O)C2)cc1C(F)(F)F
InChIInChI=1S/C13H15F3N4O2/c14-13(15,16)9-5-8(1-2-10(9)17)19-12(22)7-20-4-3-18-11(21)6-20/h1-2,5H,3-4,6-7,17H2,(H,18,21)(H,19,22)
InChIKeyHIFXIHYSSYZANY-UHFFFAOYSA-N
XLogP0.66
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 50.66
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

N-(4-aminophenyl)-2-(3-oxopiperazin-1-yl)acetamide
CID 16778608
N-(3,5-dichlorophenyl)-2-(3-oxopiperazin-1-yl)acetamide
CID 2113839
N-(2-amino-4,6-dichlorophenyl)-2-(3-oxopiperazin-1-yl)acetamide
CID 29276726
N-[4-(morpholin-4-ylmethyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide
CID 26623969
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-(3-oxopiperazin-1-yl)acetamide
CID 8962484
N-(1-cyclohexylbenzimidazol-5-yl)-2-(3-oxopiperazin-1-yl)acetamide
CID 46978566
2-(3-oxopiperazin-1-yl)-N-(2,3,4-trifluorophenyl)acetamide
CID 2656976
N-(2-chloro-4-fluorophenyl)-2-(3-oxopiperazin-1-yl)acetamide
CID 8962997
N-[4-amino-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 79161006
2-(3-oxopiperazin-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 2656984
N-[4-amino-3-(trifluoromethyl)phenyl]-2-pentylsulfanylacetamide
CID 107748472
N-(2-methylphenyl)-2-(3-oxopiperazin-1-yl)acetamide
CID 8962959

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide?
The IUPAC name of N-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide (CID 16778689) is N-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide.
What is the SMILES notation for N-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide?
The canonical SMILES for N-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide is Nc1ccc(NC(=O)CN2CCNC(=O)C2)cc1C(F)(F)F.
What is the InChIKey of N-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide?
The InChIKey is HIFXIHYSSYZANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O2/c14-13(15,16)9-5-8(1-2-10(9)17)19-12(22)7-20-4-3-18-11(21)6-20/h1-2,5H,3-4,6-7,17H2,(H,18,21)(H,19,22).
What are the key properties of N-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide?
N-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide has a molecular weight of 316.28 g/mol, XLogP of 0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide is sourced from PubChem (CID 16778689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).