(2S)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol

C19H23F3N2O2S — CID 2336276

IUPAC(2S)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
SMILESO[C@H](COCc1cccs1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H23F3N2O2S/c20-19(21,22)15-3-1-4-16(11-15)24-8-6-23(7-9-24)12-17(25)13-26-14-18-5-2-10-27-18/h1-5,10-11,17,25H,6-9,12-14H2/t17-/m0/s1
InChIKeyMZJADLNSIFQRAD-KRWDZBQOSA-N
MW400.47 g/mol
LogP3.47
Rot. Bonds7

About (2S)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol

(2S)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol (PubChem CID 2336276) has the molecular formula C19H23F3N2O2S and a molecular weight of 400.47 g/mol. Its IUPAC name is (2S)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
PubChem CID2336276
Molecular FormulaC19H23F3N2O2S
Molecular Weight400.47 g/mol
Exact Mass400.14
IUPAC Name(2S)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
SMILESO[C@H](COCc1cccs1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H23F3N2O2S/c20-19(21,22)15-3-1-4-16(11-15)24-8-6-23(7-9-24)12-17(25)13-26-14-18-5-2-10-27-18/h1-5,10-11,17,25H,6-9,12-14H2/t17-/m0/s1
InChIKeyMZJADLNSIFQRAD-KRWDZBQOSA-N
XLogP3.47
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol (CID 2336276) is (2S)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol is O[C@H](COCc1cccs1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2S)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The InChIKey is MZJADLNSIFQRAD-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23F3N2O2S/c20-19(21,22)15-3-1-4-16(11-15)24-8-6-23(7-9-24)12-17(25)13-26-14-18-5-2-10-27-18/h1-5,10-11,17,25H,6-9,12-14H2/t17-/m0/s1.
What are the key properties of (2S)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
(2S)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol has a molecular weight of 400.47 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 2336276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).