3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide

C17H20F3N3O3 — CID 108961127

IUPAC3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(C=O)CC1
InChIInChI=1S/C17H20F3N3O3/c1-16(2,15(26)23-9-7-22(11-24)8-10-23)14(25)21-13-5-3-12(4-6-13)17(18,19)20/h3-6,11H,7-10H2,1-2H3,(H,21,25)
InChIKeyPFPPHDOEDLVHNT-UHFFFAOYSA-N
MW371.36 g/mol
LogP1.97
Rot. Bonds4

About 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide

3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 108961127) has the molecular formula C17H20F3N3O3 and a molecular weight of 371.36 g/mol. Its IUPAC name is 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID108961127
Molecular FormulaC17H20F3N3O3
Molecular Weight371.36 g/mol
Exact Mass371.15
IUPAC Name3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(C=O)CC1
InChIInChI=1S/C17H20F3N3O3/c1-16(2,15(26)23-9-7-22(11-24)8-10-23)14(25)21-13-5-3-12(4-6-13)17(18,19)20/h3-6,11H,7-10H2,1-2H3,(H,21,25)
InChIKeyPFPPHDOEDLVHNT-UHFFFAOYSA-N
XLogP1.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108961098
3-(4-formylpiperazin-1-yl)-N-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108961116
2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxo-N-phenylpropanamide
CID 108960744
N-(2,6-diethylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108961095
N-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944764
N-(4-tert-butylphenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108959202
N-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide
CID 108964923
2-(4-formylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 109254563
3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-(2-propan-2-yloxyphenyl)propanamide
CID 108961120
N-(2-fluorophenyl)-2,2-dimethyl-N'-[4-(trifluoromethyl)phenyl]propanediamide
CID 108968722
methyl 4-[[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108960803
N-(2,5-dimethoxyphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108961122

Frequently Asked Questions

What is the IUPAC name of 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide (CID 108961127) is 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide is CC(C)(C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(C=O)CC1.
What is the InChIKey of 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is PFPPHDOEDLVHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3/c1-16(2,15(26)23-9-7-22(11-24)8-10-23)14(25)21-13-5-3-12(4-6-13)17(18,19)20/h3-6,11H,7-10H2,1-2H3,(H,21,25).
What are the key properties of 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide?
3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 371.36 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 108961127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).