1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-diol

C21H20F3N3O2 — CID 91936381

IUPAC1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-diol
SMILESOc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(O)n1-c1ccccc1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)15-5-4-8-17(13-15)25-9-11-26(12-10-25)18-14-19(28)27(20(18)29)16-6-2-1-3-7-16/h1-8,13-14,28-29H,9-12H2
InChIKeyWJWOQKSXILZLMF-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.23
Rot. Bonds3

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

1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-diol (PubChem CID 91936381) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-diol
PubChem CID91936381
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-diol
SMILESOc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(O)n1-c1ccccc1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)15-5-4-8-17(13-15)25-9-11-26(12-10-25)18-14-19(28)27(20(18)29)16-6-2-1-3-7-16/h1-8,13-14,28-29H,9-12H2
InChIKeyWJWOQKSXILZLMF-UHFFFAOYSA-N
XLogP4.23
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2,5-dihydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-1-yl]benzoic acid
CID 91897558
S-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]thiohydroxylamine
CID 21446131
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
1-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169336754
1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-diol
CID 91433845
1-pyridin-2-yl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 110452554
3-acetamido-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid
CID 20930241
1-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 76852194
1-phenyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol
CID 46832362
1-(3-hydroxyphenyl)-3-piperidin-1-ylpyrrole-2,5-diol
CID 91489027
2-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 61075067
1-(4-phenylbutan-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 2846572

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-diol?
The IUPAC name of 1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-diol (CID 91936381) is 1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-diol.
What is the SMILES notation for 1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-diol?
The canonical SMILES for 1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-diol is Oc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(O)n1-c1ccccc1.
What is the InChIKey of 1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-diol?
The InChIKey is WJWOQKSXILZLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c22-21(23,24)15-5-4-8-17(13-15)25-9-11-26(12-10-25)18-14-19(28)27(20(18)29)16-6-2-1-3-7-16/h1-8,13-14,28-29H,9-12H2.
What are the key properties of 1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-diol?
1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-diol has a molecular weight of 403.40 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrole-2,5-diol is sourced from PubChem (CID 91936381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).