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

C33H41F8NO3S — CID 56591513

IUPAC6-(4-fluorophenyl)-5-[6-[methyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCN(CCCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)ccc21)CCCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C33H41F8NO3S/c1-42(20-6-7-21-46(44,45)22-18-31(35,32(36,37)38)33(39,40)41)19-5-3-2-4-10-30-28(24-12-14-26(34)15-13-24)11-8-9-25-23-27(43)16-17-29(25)30/h12-17,23,43H,2-11,18-22H2,1H3
InChIKeyFTXYYIIVAGHLFZ-UHFFFAOYSA-N
MW683.75 g/mol
LogP9.08
Rot. Bonds16

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

6-(4-fluorophenyl)-5-[6-[methyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 56591513) has the molecular formula C33H41F8NO3S and a molecular weight of 683.75 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-5-[6-[methyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name6-(4-fluorophenyl)-5-[6-[methyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID56591513
Molecular FormulaC33H41F8NO3S
Molecular Weight683.75 g/mol
Exact Mass683.27
IUPAC Name6-(4-fluorophenyl)-5-[6-[methyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCN(CCCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)ccc21)CCCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C33H41F8NO3S/c1-42(20-6-7-21-46(44,45)22-18-31(35,32(36,37)38)33(39,40)41)19-5-3-2-4-10-30-28(24-12-14-26(34)15-13-24)11-8-9-25-23-27(43)16-17-29(25)30/h12-17,23,43H,2-11,18-22H2,1H3
InChIKeyFTXYYIIVAGHLFZ-UHFFFAOYSA-N
XLogP9.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.75
LogP ≤ 59.08
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'}

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-5-[6-[methyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 6-(4-fluorophenyl)-5-[6-[methyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 56591513) is 6-(4-fluorophenyl)-5-[6-[methyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 6-(4-fluorophenyl)-5-[6-[methyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 6-(4-fluorophenyl)-5-[6-[methyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is CN(CCCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)ccc21)CCCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 6-(4-fluorophenyl)-5-[6-[methyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is FTXYYIIVAGHLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F8NO3S/c1-42(20-6-7-21-46(44,45)22-18-31(35,32(36,37)38)33(39,40)41)19-5-3-2-4-10-30-28(24-12-14-26(34)15-13-24)11-8-9-25-23-27(43)16-17-29(25)30/h12-17,23,43H,2-11,18-22H2,1H3.
What are the key properties of 6-(4-fluorophenyl)-5-[6-[methyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
6-(4-fluorophenyl)-5-[6-[methyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 683.75 g/mol, XLogP of 9.08, 16 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-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 56591513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).