2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide

C17H21Cl4N3O2 — CID 17358214

IUPAC2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2Cl)CC1
InChIInChI=1S/C17H21Cl4N3O2/c1-11(2)9-15(25)24-7-5-23(6-8-24)14-4-3-12(10-13(14)18)22-16(26)17(19,20)21/h3-4,10-11H,5-9H2,1-2H3,(H,22,26)
InChIKeyRFTOQJAGVMSRKY-UHFFFAOYSA-N
MW441.19 g/mol
LogP4.34
Rot. Bonds4

About 2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide

2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 17358214) has the molecular formula C17H21Cl4N3O2 and a molecular weight of 441.19 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide
PubChem CID17358214
Molecular FormulaC17H21Cl4N3O2
Molecular Weight441.19 g/mol
Exact Mass439.04
IUPAC Name2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2Cl)CC1
InChIInChI=1S/C17H21Cl4N3O2/c1-11(2)9-15(25)24-7-5-23(6-8-24)14-4-3-12(10-13(14)18)22-16(26)17(19,20)21/h3-4,10-11H,5-9H2,1-2H3,(H,22,26)
InChIKeyRFTOQJAGVMSRKY-UHFFFAOYSA-N
XLogP4.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.19
LogP ≤ 54.34
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'}

Analyze 2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
CID 17358577
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 17358695
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-iodobenzamide
CID 17050224
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17050152
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17358475
3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17358351
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide
CID 17050437
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide
CID 17358573
3-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17358296
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide
CID 22778247
3,5-dibromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17358411
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 2995453

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide (CID 17358214) is 2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide is CC(C)CC(=O)N1CCN(c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2Cl)CC1.
What is the InChIKey of 2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide?
The InChIKey is RFTOQJAGVMSRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl4N3O2/c1-11(2)9-15(25)24-7-5-23(6-8-24)14-4-3-12(10-13(14)18)22-16(26)17(19,20)21/h3-4,10-11H,5-9H2,1-2H3,(H,22,26).
What are the key properties of 2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide?
2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 441.19 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 17358214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).