1-(2-methoxyphenyl)-4-[3-thiophen-3-yl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine

C25H27F3N2O2S — CID 10624420

IUPAC1-(2-methoxyphenyl)-4-[3-thiophen-3-yl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine
SMILESCOc1ccccc1N1CCN(CCC(Oc2ccc(C(F)(F)F)cc2)c2ccsc2)CC1
InChIInChI=1S/C25H27F3N2O2S/c1-31-24-5-3-2-4-22(24)30-15-13-29(14-16-30)12-10-23(19-11-17-33-18-19)32-21-8-6-20(7-9-21)25(26,27)28/h2-9,11,17-18,23H,10,12-16H2,1H3
InChIKeyIIWGHTTYGJACPE-UHFFFAOYSA-N
MW476.56 g/mol
LogP6.11
Rot. Bonds8

About 1-(2-methoxyphenyl)-4-[3-thiophen-3-yl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine

1-(2-methoxyphenyl)-4-[3-thiophen-3-yl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine (PubChem CID 10624420) has the molecular formula C25H27F3N2O2S and a molecular weight of 476.56 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[3-thiophen-3-yl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-[3-thiophen-3-yl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine
PubChem CID10624420
Molecular FormulaC25H27F3N2O2S
Molecular Weight476.56 g/mol
Exact Mass476.17
IUPAC Name1-(2-methoxyphenyl)-4-[3-thiophen-3-yl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine
SMILESCOc1ccccc1N1CCN(CCC(Oc2ccc(C(F)(F)F)cc2)c2ccsc2)CC1
InChIInChI=1S/C25H27F3N2O2S/c1-31-24-5-3-2-4-22(24)30-15-13-29(14-16-30)12-10-23(19-11-17-33-18-19)32-21-8-6-20(7-9-21)25(26,27)28/h2-9,11,17-18,23H,10,12-16H2,1H3
InChIKeyIIWGHTTYGJACPE-UHFFFAOYSA-N
XLogP6.11
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-[3-thiophen-3-yl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine?
The IUPAC name of 1-(2-methoxyphenyl)-4-[3-thiophen-3-yl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine (CID 10624420) is 1-(2-methoxyphenyl)-4-[3-thiophen-3-yl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[3-thiophen-3-yl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[3-thiophen-3-yl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine is COc1ccccc1N1CCN(CCC(Oc2ccc(C(F)(F)F)cc2)c2ccsc2)CC1.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[3-thiophen-3-yl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine?
The InChIKey is IIWGHTTYGJACPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O2S/c1-31-24-5-3-2-4-22(24)30-15-13-29(14-16-30)12-10-23(19-11-17-33-18-19)32-21-8-6-20(7-9-21)25(26,27)28/h2-9,11,17-18,23H,10,12-16H2,1H3.
What are the key properties of 1-(2-methoxyphenyl)-4-[3-thiophen-3-yl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine?
1-(2-methoxyphenyl)-4-[3-thiophen-3-yl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine has a molecular weight of 476.56 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-[3-thiophen-3-yl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine is sourced from PubChem (CID 10624420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).