methyl 4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]benzoate

C16H19F3N2O3 — CID 70761890

IUPACmethyl 4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)CCC(F)(F)F)CC2)cc1
InChIInChI=1S/C16H19F3N2O3/c1-24-15(23)12-2-4-13(5-3-12)20-8-10-21(11-9-20)14(22)6-7-16(17,18)19/h2-5H,6-11H2,1H3
InChIKeySKFCEVOJDMMHRL-UHFFFAOYSA-N
MW344.33 g/mol
LogP2.46
Rot. Bonds4

About methyl 4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]benzoate

methyl 4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]benzoate (PubChem CID 70761890) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is methyl 4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]benzoate
PubChem CID70761890
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Namemethyl 4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)CCC(F)(F)F)CC2)cc1
InChIInChI=1S/C16H19F3N2O3/c1-24-15(23)12-2-4-13(5-3-12)20-8-10-21(11-9-20)14(22)6-7-16(17,18)19/h2-5H,6-11H2,1H3
InChIKeySKFCEVOJDMMHRL-UHFFFAOYSA-N
XLogP2.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 4-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]benzoate
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3-(4-acetylphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-1-one
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methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
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methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate
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methyl 4-[4-(cyclopentylcarbamoyl)piperazin-1-yl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]benzoate (CID 70761890) is methyl 4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)CCC(F)(F)F)CC2)cc1.
What is the InChIKey of methyl 4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]benzoate?
The InChIKey is SKFCEVOJDMMHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-24-15(23)12-2-4-13(5-3-12)20-8-10-21(11-9-20)14(22)6-7-16(17,18)19/h2-5H,6-11H2,1H3.
What are the key properties of methyl 4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]benzoate?
methyl 4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]benzoate has a molecular weight of 344.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 70761890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).