2-(2,5-dihydroxypyrrol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C17H18F3N3O3 — CID 123426733

IUPAC2-(2,5-dihydroxypyrrol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(Cn1c(O)ccc1O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H18F3N3O3/c18-17(19,20)12-2-1-3-13(10-12)21-6-8-22(9-7-21)16(26)11-23-14(24)4-5-15(23)25/h1-5,10,24-25H,6-9,11H2
InChIKeyDIUSXMKTKKTYEP-UHFFFAOYSA-N
MW369.34 g/mol
LogP2.27
Rot. Bonds3

About 2-(2,5-dihydroxypyrrol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

2-(2,5-dihydroxypyrrol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 123426733) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is 2-(2,5-dihydroxypyrrol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dihydroxypyrrol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID123426733
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name2-(2,5-dihydroxypyrrol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(Cn1c(O)ccc1O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H18F3N3O3/c18-17(19,20)12-2-1-3-13(10-12)21-6-8-22(9-7-21)16(26)11-23-14(24)4-5-15(23)25/h1-5,10,24-25H,6-9,11H2
InChIKeyDIUSXMKTKKTYEP-UHFFFAOYSA-N
XLogP2.27
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(Trifluoromethyl)phenyl]-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 90940790
1-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-diol
CID 91433845
2-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53667579
1-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 53740704
2-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53783555
1-[[(3R,4S)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl]pyrrole-2,5-diol
CID 53966538
3-(Fluoromethyl)-1-(2-fluoro-5-methylphenyl)pyrrole-2,5-diol
CID 54025942
1-[3-[4-(4-Fluorophenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 54223521
4-[3-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]prop-2-enyl]piperazine-1-carbothioic S-acid
CID 90726683
4-[7-[1-[4-Cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]hept-6-enyl]piperazine-1-carboxylic acid
CID 90743321
4-[7-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]hept-6-enyl]piperazine-1-carbothioic S-acid
CID 90816785
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2,5-dihydroxypyrrol-1-yl)piperidin-1-yl]-2-phenylacetamide
CID 90842119

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 123426733) is 2-(2,5-dihydroxypyrrol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-dihydroxypyrrol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,5-dihydroxypyrrol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is O=C(Cn1c(O)ccc1O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-(2,5-dihydroxypyrrol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is DIUSXMKTKKTYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c18-17(19,20)12-2-1-3-13(10-12)21-6-8-22(9-7-21)16(26)11-23-14(24)4-5-15(23)25/h1-5,10,24-25H,6-9,11H2.
What are the key properties of 2-(2,5-dihydroxypyrrol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
2-(2,5-dihydroxypyrrol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 369.34 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxypyrrol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 123426733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).