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

C19H21F3N2O2S — CID 25063654

IUPAC2-[(2S)-2-methyl-4-[(R)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
SMILESC[C@H]1CN([C@H](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)/t13-,18+/m0/s1
InChIKeyYYQMYLPZPJXTOC-SCLBCKFNSA-N
MW398.45 g/mol
LogP3.95
Rot. Bonds5

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

2-[(2S)-2-methyl-4-[(R)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid (PubChem CID 25063654) has the molecular formula C19H21F3N2O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is 2-[(2S)-2-methyl-4-[(R)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-2-methyl-4-[(R)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
PubChem CID25063654
Molecular FormulaC19H21F3N2O2S
Molecular Weight398.45 g/mol
Exact Mass398.13
IUPAC Name2-[(2S)-2-methyl-4-[(R)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
SMILESC[C@H]1CN([C@H](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)/t13-,18+/m0/s1
InChIKeyYYQMYLPZPJXTOC-SCLBCKFNSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methyl-4-[(R)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[(2S)-2-methyl-4-[(R)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid (CID 25063654) is 2-[(2S)-2-methyl-4-[(R)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-2-methyl-4-[(R)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(2S)-2-methyl-4-[(R)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid is C[C@H]1CN([C@H](c2cccc(C(F)(F)F)c2)c2cccs2)CCN1CC(=O)O.
What is the InChIKey of 2-[(2S)-2-methyl-4-[(R)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is YYQMYLPZPJXTOC-SCLBCKFNSA-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)/t13-,18+/m0/s1.
What are the key properties of 2-[(2S)-2-methyl-4-[(R)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
2-[(2S)-2-methyl-4-[(R)-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-[(2S)-2-methyl-4-[(R)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 25063654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).