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

C22H22F3N3O2 — CID 90930226

IUPAC1-[(4-phenylpiperazin-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol
SMILESOc1cc(-c2ccccc2C(F)(F)F)c(O)n1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H22F3N3O2/c23-22(24,25)19-9-5-4-8-17(19)18-14-20(29)28(21(18)30)15-26-10-12-27(13-11-26)16-6-2-1-3-7-16/h1-9,14,29-30H,10-13,15H2
InChIKeyYYCJIHLHBIYFEC-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.36
Rot. Bonds4

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

1-[(4-phenylpiperazin-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol (PubChem CID 90930226) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 1-[(4-phenylpiperazin-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[(4-phenylpiperazin-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol
PubChem CID90930226
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name1-[(4-phenylpiperazin-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol
SMILESOc1cc(-c2ccccc2C(F)(F)F)c(O)n1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H22F3N3O2/c23-22(24,25)19-9-5-4-8-17(19)18-14-20(29)28(21(18)30)15-26-10-12-27(13-11-26)16-6-2-1-3-7-16/h1-9,14,29-30H,10-13,15H2
InChIKeyYYCJIHLHBIYFEC-UHFFFAOYSA-N
XLogP4.36
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-Chlorophenyl)-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrole-2,5-diol
CID 90719089
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
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
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
2-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53783555
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol
CID 54395278
2-[3-[4-(2,4-Difluorophenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91146687

Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenylpiperazin-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol?
The IUPAC name of 1-[(4-phenylpiperazin-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol (CID 90930226) is 1-[(4-phenylpiperazin-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[(4-phenylpiperazin-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[(4-phenylpiperazin-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol is Oc1cc(-c2ccccc2C(F)(F)F)c(O)n1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[(4-phenylpiperazin-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol?
The InChIKey is YYCJIHLHBIYFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c23-22(24,25)19-9-5-4-8-17(19)18-14-20(29)28(21(18)30)15-26-10-12-27(13-11-26)16-6-2-1-3-7-16/h1-9,14,29-30H,10-13,15H2.
What are the key properties of 1-[(4-phenylpiperazin-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol?
1-[(4-phenylpiperazin-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol has a molecular weight of 417.43 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-phenylpiperazin-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol is sourced from PubChem (CID 90930226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).