2-[2-methyl-4-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid

C19H21F3N2O2S — CID 68929606

IUPAC2-[2-methyl-4-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
SMILESCC1CN(C(c2cccc(C(F)(F)F)c2)c2cccs2)CCN1CC(=O)O
InChIInChI=1S/C19H21F3N2O2S/c1-13-11-24(8-7-23(13)12-17(25)26)18(16-6-3-9-27-16)14-4-2-5-15(10-14)19(20,21)22/h2-6,9-10,13,18H,7-8,11-12H2,1H3,(H,25,26)
InChIKeyYYQMYLPZPJXTOC-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.95
Rot. Bonds5

About 2-[2-methyl-4-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid

2-[2-methyl-4-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid (PubChem CID 68929606) has the molecular formula C19H21F3N2O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is 2-[2-methyl-4-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
PubChem CID68929606
Molecular FormulaC19H21F3N2O2S
Molecular Weight398.45 g/mol
Exact Mass398.13
IUPAC Name2-[2-methyl-4-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
SMILESCC1CN(C(c2cccc(C(F)(F)F)c2)c2cccs2)CCN1CC(=O)O
InChIInChI=1S/C19H21F3N2O2S/c1-13-11-24(8-7-23(13)12-17(25)26)18(16-6-3-9-27-16)14-4-2-5-15(10-14)19(20,21)22/h2-6,9-10,13,18H,7-8,11-12H2,1H3,(H,25,26)
InChIKeyYYQMYLPZPJXTOC-UHFFFAOYSA-N
XLogP3.95
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-((r)-2-Methyl-4-((r)-thiophen-2-yl(3-(trifluoromethyl)phenyl)methyl)-piperazin-1-yl)acetic acid
CID 25063653
2-((r)-2-Methyl-4-((r)-(3-(methylthio)phenyl)(phenyl)methyl)piperazin-1-yl)acetic acid
CID 25063444
2-((r)-2-Methyl-4-((r)-phenyl(3-(thiophen-2-yl)phenyl)methyl)piperazin-1-yl)acetic acid
CID 68926755
Piperazine, 1-methyl-4-(3-phenyl-1-(2-thienyl)propyl)-, (Z)-2-butenedioate (1:2)
CID 6445714
[1-(2-Thienyl)-3,4-dihydroisoquinolin-2(1H)-yl]acetic acid
CID 2771124
2-{1-(2-Thienylmethyl)-4-[3-(trifluoromethyl)benzyl]-2-piperazinyl}ethanol
CID 45174587
2-[[1-(1-Benzothiophen-3-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid
CID 122043138
2-[2-methyl-4-[(R)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 25063652
2-[(2S)-2-methyl-4-[(R)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 25063654
2-[(2R)-2-methyl-4-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 68928001
2-[(2R)-2-methyl-4-[(S)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 68932992
2-[2-methyl-4-[(S)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 68932996

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[2-methyl-4-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid (CID 68929606) is 2-[2-methyl-4-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid is CC1CN(C(c2cccc(C(F)(F)F)c2)c2cccs2)CCN1CC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is YYQMYLPZPJXTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O2S/c1-13-11-24(8-7-23(13)12-17(25)26)18(16-6-3-9-27-16)14-4-2-5-15(10-14)19(20,21)22/h2-6,9-10,13,18H,7-8,11-12H2,1H3,(H,25,26).
What are the key properties of 2-[2-methyl-4-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
2-[2-methyl-4-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 398.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 68929606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).