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

C22H21ClF3N3O2 — CID 90719089

IUPAC3-(3-chlorophenyl)-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrole-2,5-diol
SMILESOc1cc(-c2cccc(Cl)c2)c(O)n1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H21ClF3N3O2/c23-17-5-1-3-15(11-17)19-13-20(30)29(21(19)31)14-27-7-9-28(10-8-27)18-6-2-4-16(12-18)22(24,25)26/h1-6,11-13,30-31H,7-10,14H2
InChIKeyRJVAPADQIHJVNO-UHFFFAOYSA-N
MW451.88 g/mol
LogP5.02
Rot. Bonds4

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

3-(3-chlorophenyl)-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrole-2,5-diol (PubChem CID 90719089) has the molecular formula C22H21ClF3N3O2 and a molecular weight of 451.88 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrole-2,5-diol
PubChem CID90719089
Molecular FormulaC22H21ClF3N3O2
Molecular Weight451.88 g/mol
Exact Mass451.13
IUPAC Name3-(3-chlorophenyl)-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrole-2,5-diol
SMILESOc1cc(-c2cccc(Cl)c2)c(O)n1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H21ClF3N3O2/c23-17-5-1-3-15(11-17)19-13-20(30)29(21(19)31)14-27-7-9-28(10-8-27)18-6-2-4-16(12-18)22(24,25)26/h1-6,11-13,30-31H,7-10,14H2
InChIKeyRJVAPADQIHJVNO-UHFFFAOYSA-N
XLogP5.02
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-Phenylpiperazin-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol
CID 90930226
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
2-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53667579
2-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53783555
1-[(6-Chloro-3-pyridinyl)methyl]-3-(4-hydroxyphenyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 143702730
3-(3-Chlorophenyl)-1-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol
CID 91046232
3-(2-Chlorophenyl)-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol
CID 91081708
3-(2-Chlorophenyl)-1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol
CID 91590079
2-[4-[4-(3-Chlorophenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53766206
2-[4-[4-(2-Chlorophenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53885370

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrole-2,5-diol?
The IUPAC name of 3-(3-chlorophenyl)-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrole-2,5-diol (CID 90719089) is 3-(3-chlorophenyl)-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrole-2,5-diol.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrole-2,5-diol?
The canonical SMILES for 3-(3-chlorophenyl)-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrole-2,5-diol is Oc1cc(-c2cccc(Cl)c2)c(O)n1CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrole-2,5-diol?
The InChIKey is RJVAPADQIHJVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O2/c23-17-5-1-3-15(11-17)19-13-20(30)29(21(19)31)14-27-7-9-28(10-8-27)18-6-2-4-16(12-18)22(24,25)26/h1-6,11-13,30-31H,7-10,14H2.
What are the key properties of 3-(3-chlorophenyl)-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrole-2,5-diol?
3-(3-chlorophenyl)-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrole-2,5-diol has a molecular weight of 451.88 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrole-2,5-diol is sourced from PubChem (CID 90719089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).