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

C21H26F3N3O2 — CID 91433845

IUPAC1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-diol
SMILESOc1ccc(O)n1C1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C21H26F3N3O2/c22-21(23,24)15-2-1-3-18(14-15)26-12-10-25(11-13-26)16-4-6-17(7-5-16)27-19(28)8-9-20(27)29/h1-3,8-9,14,16-17,28-29H,4-7,10-13H2
InChIKeyICSQXUONLJQFTA-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.22
Rot. Bonds3

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

1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-diol (PubChem CID 91433845) has the molecular formula C21H26F3N3O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-diol
PubChem CID91433845
Molecular FormulaC21H26F3N3O2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC Name1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-diol
SMILESOc1ccc(O)n1C1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C21H26F3N3O2/c22-21(23,24)15-2-1-3-18(14-15)26-12-10-25(11-13-26)16-4-6-17(7-5-16)27-19(28)8-9-20(27)29/h1-3,8-9,14,16-17,28-29H,4-7,10-13H2
InChIKeyICSQXUONLJQFTA-UHFFFAOYSA-N
XLogP4.22
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 784417
1-(1-cyclohexylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 56718695
1-[(3R)-thiolan-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 30983731
1-[(3R)-piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 93115751
3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]oxolan-2-one
CID 91811552
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 57442446
1-(1-ethylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 45217580
cyclopropyl-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 42516872
1-methyl-4-[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperazine
CID 154771446
1-[(3S)-1-(1-propan-2-ylpiperidin-4-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 29150756
2-hydroxy-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone
CID 56903793
7-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane
CID 123494904

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-diol?
The IUPAC name of 1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-diol (CID 91433845) is 1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-diol is Oc1ccc(O)n1C1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-diol?
The InChIKey is ICSQXUONLJQFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2/c22-21(23,24)15-2-1-3-18(14-15)26-12-10-25(11-13-26)16-4-6-17(7-5-16)27-19(28)8-9-20(27)29/h1-3,8-9,14,16-17,28-29H,4-7,10-13H2.
What are the key properties of 1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-diol?
1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-diol has a molecular weight of 409.45 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-diol is sourced from PubChem (CID 91433845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).