[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl] trifluoromethanesulfonate

C14H17F3N2O4S — CID 170861800

IUPAC[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl] trifluoromethanesulfonate
SMILESCN1CCN(CC(=O)c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C14H17F3N2O4S/c1-18-6-8-19(9-7-18)10-13(20)11-2-4-12(5-3-11)23-24(21,22)14(15,16)17/h2-5H,6-10H2,1H3
InChIKeyICHZCXQNURITAO-UHFFFAOYSA-N
MW366.36 g/mol
LogP1.35
Rot. Bonds5

About [4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl] trifluoromethanesulfonate

[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl] trifluoromethanesulfonate (PubChem CID 170861800) has the molecular formula C14H17F3N2O4S and a molecular weight of 366.36 g/mol. Its IUPAC name is [4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl] trifluoromethanesulfonate
PubChem CID170861800
Molecular FormulaC14H17F3N2O4S
Molecular Weight366.36 g/mol
Exact Mass366.09
IUPAC Name[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl] trifluoromethanesulfonate
SMILESCN1CCN(CC(=O)c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C14H17F3N2O4S/c1-18-6-8-19(9-7-18)10-13(20)11-2-4-12(5-3-11)23-24(21,22)14(15,16)17/h2-5H,6-10H2,1H3
InChIKeyICHZCXQNURITAO-UHFFFAOYSA-N
XLogP1.35
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
1-(4-methoxyphenyl)-2-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]ethanone
CID 170862014
4-[(4-methylpiperazin-1-yl)methoxy]benzoic acid
CID 20993713
2-(4-methylpiperazin-1-yl)-1-(4-octadecoxyphenyl)ethanone
CID 170861782
bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-methylsulfonylphenyl)ethanone
CID 6434531
2-(4-methylpiperazin-1-yl)-1-[4-(methylsulfamoylamino)phenyl]ethanone
CID 110634329
N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 173103797
3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 170861612
2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 82052175
2-(4-methylpiperazin-1-yl)-1-[4-[5-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]pentyl]phenyl]ethanone
CID 170861790
N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]acetamide
CID 14852210
2-(4-methylpiperazin-1-yl)-1-(4-phenylsulfanylphenyl)ethanone;dihydrochloride
CID 44723853

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl] trifluoromethanesulfonate (CID 170861800) is [4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl] trifluoromethanesulfonate is CN1CCN(CC(=O)c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl] trifluoromethanesulfonate?
The InChIKey is ICHZCXQNURITAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4S/c1-18-6-8-19(9-7-18)10-13(20)11-2-4-12(5-3-11)23-24(21,22)14(15,16)17/h2-5H,6-10H2,1H3.
What are the key properties of [4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl] trifluoromethanesulfonate?
[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl] trifluoromethanesulfonate has a molecular weight of 366.36 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 170861800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).