1-[(3,4-dimethoxyphenyl)methyl]-4-[4-[4-(trifluoromethoxy)phenyl]sulfanyloxyphenyl]piperazine;propane

C29H35F3N2O4S — CID 145113172

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-4-[4-[4-(trifluoromethoxy)phenyl]sulfanyloxyphenyl]piperazine;propane
SMILESCCC.COc1ccc(CN2CCN(c3ccc(OSc4ccc(OC(F)(F)F)cc4)cc3)CC2)cc1OC
InChIInChI=1S/C26H27F3N2O4S.C3H8/c1-32-24-12-3-19(17-25(24)33-2)18-30-13-15-31(16-14-30)20-4-6-22(7-5-20)35-36-23-10-8-21(9-11-23)34-26(27,28)29;1-3-2/h3-12,17H,13-16,18H2,1-2H3;3H2,1-2H3
InChIKeyXWTDPJPTDBEKHD-UHFFFAOYSA-N
MW564.67 g/mol
LogP7.43
Rot. Bonds9

About 1-[(3,4-dimethoxyphenyl)methyl]-4-[4-[4-(trifluoromethoxy)phenyl]sulfanyloxyphenyl]piperazine;propane

1-[(3,4-dimethoxyphenyl)methyl]-4-[4-[4-(trifluoromethoxy)phenyl]sulfanyloxyphenyl]piperazine;propane (PubChem CID 145113172) has the molecular formula C29H35F3N2O4S and a molecular weight of 564.67 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-4-[4-[4-(trifluoromethoxy)phenyl]sulfanyloxyphenyl]piperazine;propane.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-4-[4-[4-(trifluoromethoxy)phenyl]sulfanyloxyphenyl]piperazine;propane
PubChem CID145113172
Molecular FormulaC29H35F3N2O4S
Molecular Weight564.67 g/mol
Exact Mass564.23
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-4-[4-[4-(trifluoromethoxy)phenyl]sulfanyloxyphenyl]piperazine;propane
SMILESCCC.COc1ccc(CN2CCN(c3ccc(OSc4ccc(OC(F)(F)F)cc4)cc3)CC2)cc1OC
InChIInChI=1S/C26H27F3N2O4S.C3H8/c1-32-24-12-3-19(17-25(24)33-2)18-30-13-15-31(16-14-30)20-4-6-22(7-5-20)35-36-23-10-8-21(9-11-23)34-26(27,28)29;1-3-2/h3-12,17H,13-16,18H2,1-2H3;3H2,1-2H3
InChIKeyXWTDPJPTDBEKHD-UHFFFAOYSA-N
XLogP7.43
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethylaniline;ethane
CID 145113346
1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 10158744
4-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]phenoxy]sulfanylbenzonitrile
CID 145112927
1-(3,4-dimethoxyphenyl)-4-(4-ethylphenyl)piperazine
CID 59545760
3-[(3,4-dimethoxyphenyl)methyl]-6-(trifluoromethoxy)-2,4-dihydro-1,3-benzoxazine
CID 146661276
1-(2-ethoxyphenyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 2845250
[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] isoquinoline-3-carboxylate
CID 145113139
[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] 4-phenylbenzenesulfonate
CID 145113228
1-[4-(4-methylphenyl)sulfanyloxyphenyl]-4-(pyridin-3-ylmethyl)piperazine
CID 145113230
1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine
CID 90698540
2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-pyridin-3-ylphenyl)sulfanyloxyphenyl]piperazin-1-yl]ethanone;ethane
CID 145112937
1-butyl-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 174368866

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-[4-[4-(trifluoromethoxy)phenyl]sulfanyloxyphenyl]piperazine;propane?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-[4-[4-(trifluoromethoxy)phenyl]sulfanyloxyphenyl]piperazine;propane (CID 145113172) is 1-[(3,4-dimethoxyphenyl)methyl]-4-[4-[4-(trifluoromethoxy)phenyl]sulfanyloxyphenyl]piperazine;propane.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-4-[4-[4-(trifluoromethoxy)phenyl]sulfanyloxyphenyl]piperazine;propane?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-4-[4-[4-(trifluoromethoxy)phenyl]sulfanyloxyphenyl]piperazine;propane is CCC.COc1ccc(CN2CCN(c3ccc(OSc4ccc(OC(F)(F)F)cc4)cc3)CC2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-4-[4-[4-(trifluoromethoxy)phenyl]sulfanyloxyphenyl]piperazine;propane?
The InChIKey is XWTDPJPTDBEKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O4S.C3H8/c1-32-24-12-3-19(17-25(24)33-2)18-30-13-15-31(16-14-30)20-4-6-22(7-5-20)35-36-23-10-8-21(9-11-23)34-26(27,28)29;1-3-2/h3-12,17H,13-16,18H2,1-2H3;3H2,1-2H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-4-[4-[4-(trifluoromethoxy)phenyl]sulfanyloxyphenyl]piperazine;propane?
1-[(3,4-dimethoxyphenyl)methyl]-4-[4-[4-(trifluoromethoxy)phenyl]sulfanyloxyphenyl]piperazine;propane has a molecular weight of 564.67 g/mol, XLogP of 7.43, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-4-[4-[4-(trifluoromethoxy)phenyl]sulfanyloxyphenyl]piperazine;propane is sourced from PubChem (CID 145113172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).