4-methylbenzenesulfonic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine

C32H41F3N2O3S — CID 44552876

IUPAC4-methylbenzenesulfonic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCCCCCc1cc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C25H33F3N2.C7H8O3S/c1-3-4-5-7-22-18-21(11-10-20(22)2)12-13-29-14-16-30(17-15-29)24-9-6-8-23(19-24)25(26,27)28;1-6-2-4-7(5-3-6)11(8,9)10/h6,8-11,18-19H,3-5,7,12-17H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyWJVFIFDKQIXFOG-UHFFFAOYSA-N
MW590.75 g/mol
LogP7.35
Rot. Bonds9

About 4-methylbenzenesulfonic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine

4-methylbenzenesulfonic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 44552876) has the molecular formula C32H41F3N2O3S and a molecular weight of 590.75 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID44552876
Molecular FormulaC32H41F3N2O3S
Molecular Weight590.75 g/mol
Exact Mass590.28
IUPAC Name4-methylbenzenesulfonic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCCCCCc1cc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C25H33F3N2.C7H8O3S/c1-3-4-5-7-22-18-21(11-10-20(22)2)12-13-29-14-16-30(17-15-29)24-9-6-8-23(19-24)25(26,27)28;1-6-2-4-7(5-3-6)11(8,9)10/h6,8-11,18-19H,3-5,7,12-17H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyWJVFIFDKQIXFOG-UHFFFAOYSA-N
XLogP7.35
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.75
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-hexyl-4-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 66907897
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
1-[(2,5-dimethylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 791479
1-[2-(4-methyl-3-propylphenyl)ethyl]-4-phenylpiperazine
CID 44555266
3-(3-methylphenyl)-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]propanamide
CID 71942240
1-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 76852194
N-[2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide
CID 91471972
2-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine
CID 110930670
6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one
CID 10645076
(4Z)-4-hydroxyimino-4-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]butanoic acid
CID 88608475
4-(4-methylphenyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine
CID 71187765
1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
CID 112840319

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 4-methylbenzenesulfonic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine (CID 44552876) is 4-methylbenzenesulfonic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 4-methylbenzenesulfonic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 4-methylbenzenesulfonic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine is CCCCCc1cc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1C.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is WJVFIFDKQIXFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N2.C7H8O3S/c1-3-4-5-7-22-18-21(11-10-20(22)2)12-13-29-14-16-30(17-15-29)24-9-6-8-23(19-24)25(26,27)28;1-6-2-4-7(5-3-6)11(8,9)10/h6,8-11,18-19H,3-5,7,12-17H2,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
4-methylbenzenesulfonic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 590.75 g/mol, XLogP of 7.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 44552876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).