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

C32H35F2N3O2 — CID 54338771

IUPAC4-[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
SMILESOc1c2c(c(O)n1CCCCN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)C1C=CC2C2CC12
InChIInChI=1S/C32H35F2N3O2/c33-22-7-3-20(4-8-22)30(21-5-9-23(34)10-6-21)36-17-15-35(16-18-36)13-1-2-14-37-31(38)28-24-11-12-25(27-19-26(24)27)29(28)32(37)39/h3-12,24-27,30,38-39H,1-2,13-19H2
InChIKeyTXKUZXRLKJVYRL-UHFFFAOYSA-N
MW531.65 g/mol
LogP5.75
Rot. Bonds8

About 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

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 (PubChem CID 54338771) has the molecular formula C32H35F2N3O2 and a molecular weight of 531.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID54338771
Molecular FormulaC32H35F2N3O2
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Name4-[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
SMILESOc1c2c(c(O)n1CCCCN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)C1C=CC2C2CC12
InChIInChI=1S/C32H35F2N3O2/c33-22-7-3-20(4-8-22)30(21-5-9-23(34)10-6-21)36-17-15-35(16-18-36)13-1-2-14-37-31(38)28-24-11-12-25(27-19-26(24)27)29(28)32(37)39/h3-12,24-27,30,38-39H,1-2,13-19H2
InChIKeyTXKUZXRLKJVYRL-UHFFFAOYSA-N
XLogP5.75
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 55.75
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'}

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Related Compounds

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
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-[4-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54291137
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
(1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 90715851
(1S,7R,8R,10S)-4-(2,3,4-trifluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 90727706
4-[3-(Trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 90792166
(1S,7R,8R,10S)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 90868686
(1S,7R,8R,10S)-4-(4-fluoro-3-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 90913134
3-Benzyl-6-(3,5-difluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 90940123
(1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
CID 91018930
(1S,7R,8R,10S)-4-(3,5-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 91139252

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Oc1c2c(c(O)n1CCCCN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)C1C=CC2C2CC12.
What is the InChIKey of 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?
The InChIKey is TXKUZXRLKJVYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N3O2/c33-22-7-3-20(4-8-22)30(21-5-9-23(34)10-6-21)36-17-15-35(16-18-36)13-1-2-14-37-31(38)28-24-11-12-25(27-19-26(24)27)29(28)32(37)39/h3-12,24-27,30,38-39H,1-2,13-19H2.
What are the key properties of 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?
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 has a molecular weight of 531.65 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54338771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).