N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,2,2-trichloroacetamide

C16H20Cl3N3O2 — CID 3807115

IUPACN-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,2,2-trichloroacetamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)CC1
InChIInChI=1S/C16H20Cl3N3O2/c1-2-3-14(23)22-10-8-21(9-11-22)13-6-4-12(5-7-13)20-15(24)16(17,18)19/h4-7H,2-3,8-11H2,1H3,(H,20,24)
InChIKeyRVAVLLRQSWADPZ-UHFFFAOYSA-N
MW392.71 g/mol
LogP3.44
Rot. Bonds4

About N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,2,2-trichloroacetamide

N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,2,2-trichloroacetamide (PubChem CID 3807115) has the molecular formula C16H20Cl3N3O2 and a molecular weight of 392.71 g/mol. Its IUPAC name is N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,2,2-trichloroacetamide
PubChem CID3807115
Molecular FormulaC16H20Cl3N3O2
Molecular Weight392.71 g/mol
Exact Mass391.06
IUPAC NameN-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,2,2-trichloroacetamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)CC1
InChIInChI=1S/C16H20Cl3N3O2/c1-2-3-14(23)22-10-8-21(9-11-22)13-6-4-12(5-7-13)20-15(24)16(17,18)19/h4-7H,2-3,8-11H2,1H3,(H,20,24)
InChIKeyRVAVLLRQSWADPZ-UHFFFAOYSA-N
XLogP3.44
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.71
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,2,2-trichloroacetamide?
The IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,2,2-trichloroacetamide (CID 3807115) is N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,2,2-trichloroacetamide.
What is the SMILES notation for N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,2,2-trichloroacetamide?
The canonical SMILES for N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,2,2-trichloroacetamide is CCCC(=O)N1CCN(c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)CC1.
What is the InChIKey of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,2,2-trichloroacetamide?
The InChIKey is RVAVLLRQSWADPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl3N3O2/c1-2-3-14(23)22-10-8-21(9-11-22)13-6-4-12(5-7-13)20-15(24)16(17,18)19/h4-7H,2-3,8-11H2,1H3,(H,20,24).
What are the key properties of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,2,2-trichloroacetamide?
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,2,2-trichloroacetamide has a molecular weight of 392.71 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 3807115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).