6-(4-fluorophenyl)-5-[6-[methyl-[3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C32H39F8NO3S — CID 56591512

IUPAC6-(4-fluorophenyl)-5-[6-[methyl-[3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCN(CCCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)ccc21)CCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C32H39F8NO3S/c1-41(19-7-20-45(43,44)21-17-30(34,31(35,36)37)32(38,39)40)18-5-3-2-4-9-29-27(23-11-13-25(33)14-12-23)10-6-8-24-22-26(42)15-16-28(24)29/h11-16,22,42H,2-10,17-21H2,1H3
InChIKeyUILIMFZOODGANN-UHFFFAOYSA-N
MW669.72 g/mol
LogP8.69
Rot. Bonds15

About 6-(4-fluorophenyl)-5-[6-[methyl-[3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

6-(4-fluorophenyl)-5-[6-[methyl-[3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 56591512) has the molecular formula C32H39F8NO3S and a molecular weight of 669.72 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-5-[6-[methyl-[3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name6-(4-fluorophenyl)-5-[6-[methyl-[3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID56591512
Molecular FormulaC32H39F8NO3S
Molecular Weight669.72 g/mol
Exact Mass669.25
IUPAC Name6-(4-fluorophenyl)-5-[6-[methyl-[3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCN(CCCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)ccc21)CCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C32H39F8NO3S/c1-41(19-7-20-45(43,44)21-17-30(34,31(35,36)37)32(38,39)40)18-5-3-2-4-9-29-27(23-11-13-25(33)14-12-23)10-6-8-24-22-26(42)15-16-28(24)29/h11-16,22,42H,2-10,17-21H2,1H3
InChIKeyUILIMFZOODGANN-UHFFFAOYSA-N
XLogP8.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.72
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-5-[6-[methyl-[3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 6-(4-fluorophenyl)-5-[6-[methyl-[3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 56591512) is 6-(4-fluorophenyl)-5-[6-[methyl-[3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 6-(4-fluorophenyl)-5-[6-[methyl-[3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 6-(4-fluorophenyl)-5-[6-[methyl-[3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is CN(CCCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)ccc21)CCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 6-(4-fluorophenyl)-5-[6-[methyl-[3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is UILIMFZOODGANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F8NO3S/c1-41(19-7-20-45(43,44)21-17-30(34,31(35,36)37)32(38,39)40)18-5-3-2-4-9-29-27(23-11-13-25(33)14-12-23)10-6-8-24-22-26(42)15-16-28(24)29/h11-16,22,42H,2-10,17-21H2,1H3.
What are the key properties of 6-(4-fluorophenyl)-5-[6-[methyl-[3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
6-(4-fluorophenyl)-5-[6-[methyl-[3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 669.72 g/mol, XLogP of 8.69, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-5-[6-[methyl-[3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 56591512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).