ethyl 4-[2-[(2,2,2-trichloroacetyl)amino]benzoyl]piperazine-1-carboxylate

C16H18Cl3N3O4 — CID 17311910

IUPACethyl 4-[2-[(2,2,2-trichloroacetyl)amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)C(Cl)(Cl)Cl)CC1
InChIInChI=1S/C16H18Cl3N3O4/c1-2-26-15(25)22-9-7-21(8-10-22)13(23)11-5-3-4-6-12(11)20-14(24)16(17,18)19/h3-6H,2,7-10H2,1H3,(H,20,24)
InChIKeyGKUBSDKJTHOLMS-UHFFFAOYSA-N
MW422.70 g/mol
LogP2.91
Rot. Bonds3

About ethyl 4-[2-[(2,2,2-trichloroacetyl)amino]benzoyl]piperazine-1-carboxylate

ethyl 4-[2-[(2,2,2-trichloroacetyl)amino]benzoyl]piperazine-1-carboxylate (PubChem CID 17311910) has the molecular formula C16H18Cl3N3O4 and a molecular weight of 422.70 g/mol. Its IUPAC name is ethyl 4-[2-[(2,2,2-trichloroacetyl)amino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2,2,2-trichloroacetyl)amino]benzoyl]piperazine-1-carboxylate
PubChem CID17311910
Molecular FormulaC16H18Cl3N3O4
Molecular Weight422.70 g/mol
Exact Mass421.04
IUPAC Nameethyl 4-[2-[(2,2,2-trichloroacetyl)amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)C(Cl)(Cl)Cl)CC1
InChIInChI=1S/C16H18Cl3N3O4/c1-2-26-15(25)22-9-7-21(8-10-22)13(23)11-5-3-4-6-12(11)20-14(24)16(17,18)19/h3-6H,2,7-10H2,1H3,(H,20,24)
InChIKeyGKUBSDKJTHOLMS-UHFFFAOYSA-N
XLogP2.91
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.70
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-anilinobenzoyl)piperazine-1-carboxylate
CID 25344409
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CID 17311490
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CID 2984971
ethyl 4-[2-[[2-(benzenesulfonyl)acetyl]amino]benzoyl]piperazine-1-carboxylate
CID 17312299
ethyl 4-[2-[(2-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311376
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CID 17311766
ethyl 4-[2-(2-phenoxypropanoylamino)benzoyl]piperazine-1-carboxylate
CID 17311893
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
ethyl 4-[2-[[(2S)-oxolane-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate
CID 27161050
ethyl 4-[2-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate
CID 17312009
ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoyl]piperazine-1-carboxylate
CID 17225282
ethyl 4-[2-[(2-methyl-3-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311396

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2,2,2-trichloroacetyl)amino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(2,2,2-trichloroacetyl)amino]benzoyl]piperazine-1-carboxylate (CID 17311910) is ethyl 4-[2-[(2,2,2-trichloroacetyl)amino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2,2,2-trichloroacetyl)amino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2,2,2-trichloroacetyl)amino]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)C(Cl)(Cl)Cl)CC1.
What is the InChIKey of ethyl 4-[2-[(2,2,2-trichloroacetyl)amino]benzoyl]piperazine-1-carboxylate?
The InChIKey is GKUBSDKJTHOLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl3N3O4/c1-2-26-15(25)22-9-7-21(8-10-22)13(23)11-5-3-4-6-12(11)20-14(24)16(17,18)19/h3-6H,2,7-10H2,1H3,(H,20,24).
What are the key properties of ethyl 4-[2-[(2,2,2-trichloroacetyl)amino]benzoyl]piperazine-1-carboxylate?
ethyl 4-[2-[(2,2,2-trichloroacetyl)amino]benzoyl]piperazine-1-carboxylate has a molecular weight of 422.70 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2,2,2-trichloroacetyl)amino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 17311910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).