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

C27H30F3N3O2 — CID 54395278

IUPAC4-[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
SMILESOc1c2c(c(O)n1CCCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)C1C=CC2C2C=CC12
InChIInChI=1S/C27H30F3N3O2/c28-27(29,30)17-4-3-5-18(16-17)32-14-12-31(13-15-32)10-1-2-11-33-25(34)23-21-8-9-22(24(23)26(33)35)20-7-6-19(20)21/h3-9,16,19-22,34-35H,1-2,10-15H2
InChIKeyVJMOREQMCVCROU-UHFFFAOYSA-N
MW485.55 g/mol
LogP5.07
Rot. Bonds6

About 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

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 (PubChem CID 54395278) has the molecular formula C27H30F3N3O2 and a molecular weight of 485.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID54395278
Molecular FormulaC27H30F3N3O2
Molecular Weight485.55 g/mol
Exact Mass485.23
IUPAC Name4-[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
SMILESOc1c2c(c(O)n1CCCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)C1C=CC2C2C=CC12
InChIInChI=1S/C27H30F3N3O2/c28-27(29,30)17-4-3-5-18(16-17)32-14-12-31(13-15-32)10-1-2-11-33-25(34)23-21-8-9-22(24(23)26(33)35)20-7-6-19(20)21/h3-9,16,19-22,34-35H,1-2,10-15H2
InChIKeyVJMOREQMCVCROU-UHFFFAOYSA-N
XLogP5.07
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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
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
2-[3,5-Bis(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53872136
5,6-Dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54264176
2-[4-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54291137
4-[4-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
CID 54338771

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Oc1c2c(c(O)n1CCCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)C1C=CC2C2C=CC12.
What is the InChIKey of 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?
The InChIKey is VJMOREQMCVCROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O2/c28-27(29,30)17-4-3-5-18(16-17)32-14-12-31(13-15-32)10-1-2-11-33-25(34)23-21-8-9-22(24(23)26(33)35)20-7-6-19(20)21/h3-9,16,19-22,34-35H,1-2,10-15H2.
What are the key properties of 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?
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 has a molecular weight of 485.55 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54395278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).