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

C25H25F6N3O2 — CID 90940790

IUPAC3-[2-(trifluoromethyl)phenyl]-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
SMILESOc1cc(-c2ccccc2C(F)(F)F)c(O)n1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H25F6N3O2/c26-24(27,28)17-5-3-6-18(15-17)33-13-11-32(12-14-33)9-4-10-34-22(35)16-20(23(34)36)19-7-1-2-8-21(19)25(29,30)31/h1-3,5-8,15-16,35-36H,4,9-14H2
InChIKeyVGAZEEFXSKGAHM-UHFFFAOYSA-N
MW513.48 g/mol
LogP5.82
Rot. Bonds6

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

3-[2-(trifluoromethyl)phenyl]-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol (PubChem CID 90940790) has the molecular formula C25H25F6N3O2 and a molecular weight of 513.48 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)phenyl]-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)phenyl]-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
PubChem CID90940790
Molecular FormulaC25H25F6N3O2
Molecular Weight513.48 g/mol
Exact Mass513.19
IUPAC Name3-[2-(trifluoromethyl)phenyl]-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
SMILESOc1cc(-c2ccccc2C(F)(F)F)c(O)n1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H25F6N3O2/c26-24(27,28)17-5-3-6-18(15-17)33-13-11-32(12-14-33)9-4-10-34-22(35)16-20(23(34)36)19-7-1-2-8-21(19)25(29,30)31/h1-3,5-8,15-16,35-36H,4,9-14H2
InChIKeyVGAZEEFXSKGAHM-UHFFFAOYSA-N
XLogP5.82
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.48
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3Z)-1-Methyl-5-phenyl-3-[(phenylamino)methylidene]-2,3-dihydro-1H-pyrrol-2-one
CID 768812
3-(3-Chlorophenyl)-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrole-2,5-diol
CID 90719089
1-[(4-Phenylpiperazin-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol
CID 90930226
1-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-diol
CID 91433845
2-(2,5-Dihydroxypyrrol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 123426733
3-(2-Bromophenyl)-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol
CID 123807256
4-[2-[2-Methyl-5-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol
CID 22387657
4-[2-[2-[2-[2-Fluoro-6-(trifluoromethyl)phenyl]ethyl]-5-methylpyrrol-1-yl]ethyl]phenol
CID 22387706
2-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53667579
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,12-triene-3,5-diol
CID 53723456
1-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 53740704
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
CID 53774871

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)phenyl]-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol?
The IUPAC name of 3-[2-(trifluoromethyl)phenyl]-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol (CID 90940790) is 3-[2-(trifluoromethyl)phenyl]-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol.
What is the SMILES notation for 3-[2-(trifluoromethyl)phenyl]-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol?
The canonical SMILES for 3-[2-(trifluoromethyl)phenyl]-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol is Oc1cc(-c2ccccc2C(F)(F)F)c(O)n1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[2-(trifluoromethyl)phenyl]-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol?
The InChIKey is VGAZEEFXSKGAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N3O2/c26-24(27,28)17-5-3-6-18(15-17)33-13-11-32(12-14-33)9-4-10-34-22(35)16-20(23(34)36)19-7-1-2-8-21(19)25(29,30)31/h1-3,5-8,15-16,35-36H,4,9-14H2.
What are the key properties of 3-[2-(trifluoromethyl)phenyl]-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol?
3-[2-(trifluoromethyl)phenyl]-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol has a molecular weight of 513.48 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)phenyl]-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol is sourced from PubChem (CID 90940790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).