2,2,2-trichloro-N-[3-[4-[3-[(2,2,2-trichloroacetyl)amino]propyl]piperazin-1-yl]propyl]acetamide

C14H22Cl6N4O2 — CID 5084928

IUPAC2,2,2-trichloro-N-[3-[4-[3-[(2,2,2-trichloroacetyl)amino]propyl]piperazin-1-yl]propyl]acetamide
SMILESO=C(NCCCN1CCN(CCCNC(=O)C(Cl)(Cl)Cl)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H22Cl6N4O2/c15-13(16,17)11(25)21-3-1-5-23-7-9-24(10-8-23)6-2-4-22-12(26)14(18,19)20/h1-10H2,(H,21,25)(H,22,26)
InChIKeySSPYTAJHLYSULQ-UHFFFAOYSA-N
MW491.07 g/mol
LogP2.36
Rot. Bonds8

About 2,2,2-trichloro-N-[3-[4-[3-[(2,2,2-trichloroacetyl)amino]propyl]piperazin-1-yl]propyl]acetamide

2,2,2-trichloro-N-[3-[4-[3-[(2,2,2-trichloroacetyl)amino]propyl]piperazin-1-yl]propyl]acetamide (PubChem CID 5084928) has the molecular formula C14H22Cl6N4O2 and a molecular weight of 491.07 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[3-[4-[3-[(2,2,2-trichloroacetyl)amino]propyl]piperazin-1-yl]propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[3-[4-[3-[(2,2,2-trichloroacetyl)amino]propyl]piperazin-1-yl]propyl]acetamide
PubChem CID5084928
Molecular FormulaC14H22Cl6N4O2
Molecular Weight491.07 g/mol
Exact Mass487.99
IUPAC Name2,2,2-trichloro-N-[3-[4-[3-[(2,2,2-trichloroacetyl)amino]propyl]piperazin-1-yl]propyl]acetamide
SMILESO=C(NCCCN1CCN(CCCNC(=O)C(Cl)(Cl)Cl)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H22Cl6N4O2/c15-13(16,17)11(25)21-3-1-5-23-7-9-24(10-8-23)6-2-4-22-12(26)14(18,19)20/h1-10H2,(H,21,25)(H,22,26)
InChIKeySSPYTAJHLYSULQ-UHFFFAOYSA-N
XLogP2.36
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.07
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 60707604
2,2,2-trichloro-N-(2-morpholin-4-ylethyl)acetamide
CID 3533686
2-bromo-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 114328411
2-bromo-2-methyl-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 114327405
2-hydroxy-N-[3-[4-[3-[(2-hydroxyacetyl)amino]propyl]piperazin-1-yl]propyl]acetamide
CID 142043493
(2R)-2,3-dichloro-2-methyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 7375440
2,2-dimethyl-N-(3-piperazin-1-ylpropyl)butanamide
CID 55103201
2,2,2-trichloro-N-(5-hydroxypentyl)acetamide
CID 110839292
2,2,2-trichloro-N-dodecylacetamide
CID 4986291
3-pyrrolidin-1-ylpropylcarbamic acid
CID 67998404
2,2-dimethyl-N-[3-oxo-3-(3-piperazin-1-ylpropylamino)propyl]propanamide
CID 119391257
2-amino-2-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]propanamide
CID 61265469

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[3-[4-[3-[(2,2,2-trichloroacetyl)amino]propyl]piperazin-1-yl]propyl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[3-[4-[3-[(2,2,2-trichloroacetyl)amino]propyl]piperazin-1-yl]propyl]acetamide (CID 5084928) is 2,2,2-trichloro-N-[3-[4-[3-[(2,2,2-trichloroacetyl)amino]propyl]piperazin-1-yl]propyl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[3-[4-[3-[(2,2,2-trichloroacetyl)amino]propyl]piperazin-1-yl]propyl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[3-[4-[3-[(2,2,2-trichloroacetyl)amino]propyl]piperazin-1-yl]propyl]acetamide is O=C(NCCCN1CCN(CCCNC(=O)C(Cl)(Cl)Cl)CC1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-N-[3-[4-[3-[(2,2,2-trichloroacetyl)amino]propyl]piperazin-1-yl]propyl]acetamide?
The InChIKey is SSPYTAJHLYSULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Cl6N4O2/c15-13(16,17)11(25)21-3-1-5-23-7-9-24(10-8-23)6-2-4-22-12(26)14(18,19)20/h1-10H2,(H,21,25)(H,22,26).
What are the key properties of 2,2,2-trichloro-N-[3-[4-[3-[(2,2,2-trichloroacetyl)amino]propyl]piperazin-1-yl]propyl]acetamide?
2,2,2-trichloro-N-[3-[4-[3-[(2,2,2-trichloroacetyl)amino]propyl]piperazin-1-yl]propyl]acetamide has a molecular weight of 491.07 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[3-[4-[3-[(2,2,2-trichloroacetyl)amino]propyl]piperazin-1-yl]propyl]acetamide is sourced from PubChem (CID 5084928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).