6-(2,4-difluorophenyl)-5-[6-[(2R)-2-[3-(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylpropyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C36H47F6NO3S — CID 144798206

IUPAC6-(2,4-difluorophenyl)-5-[6-[(2R)-2-[3-(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylpropyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCC(F)(CCCS(=O)(=O)CCC[C@H]1CCCN1CCCCCCC1=C(c2ccc(F)cc2F)CCCc2cc(O)ccc21)C(F)(F)F
InChIInChI=1S/C36H47F6NO3S/c1-35(39,36(40,41)42)19-9-23-47(45,46)22-8-12-28-11-7-21-43(28)20-5-3-2-4-13-31-30-18-16-29(44)24-26(30)10-6-14-32(31)33-17-15-27(37)25-34(33)38/h15-18,24-25,28,44H,2-14,19-23H2,1H3/t28-,35?/m1/s1
InChIKeyKDQMFAVUGRLJJK-SEZSJYDQSA-N
MW687.83 g/mol
LogP9.60
Rot. Bonds16

About 6-(2,4-difluorophenyl)-5-[6-[(2R)-2-[3-(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylpropyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

6-(2,4-difluorophenyl)-5-[6-[(2R)-2-[3-(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylpropyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 144798206) has the molecular formula C36H47F6NO3S and a molecular weight of 687.83 g/mol. Its IUPAC name is 6-(2,4-difluorophenyl)-5-[6-[(2R)-2-[3-(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylpropyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name6-(2,4-difluorophenyl)-5-[6-[(2R)-2-[3-(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylpropyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID144798206
Molecular FormulaC36H47F6NO3S
Molecular Weight687.83 g/mol
Exact Mass687.32
IUPAC Name6-(2,4-difluorophenyl)-5-[6-[(2R)-2-[3-(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylpropyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCC(F)(CCCS(=O)(=O)CCC[C@H]1CCCN1CCCCCCC1=C(c2ccc(F)cc2F)CCCc2cc(O)ccc21)C(F)(F)F
InChIInChI=1S/C36H47F6NO3S/c1-35(39,36(40,41)42)19-9-23-47(45,46)22-8-12-28-11-7-21-43(28)20-5-3-2-4-13-31-30-18-16-29(44)24-26(30)10-6-14-32(31)33-17-15-27(37)25-34(33)38/h15-18,24-25,28,44H,2-14,19-23H2,1H3/t28-,35?/m1/s1
InChIKeyKDQMFAVUGRLJJK-SEZSJYDQSA-N
XLogP9.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.83
LogP ≤ 59.60
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-(2,4-difluorophenyl)-5-[6-[(2R)-2-[3-(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylpropyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenyl)-5-[6-[(2R)-2-[3-(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylpropyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 6-(2,4-difluorophenyl)-5-[6-[(2R)-2-[3-(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylpropyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 144798206) is 6-(2,4-difluorophenyl)-5-[6-[(2R)-2-[3-(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylpropyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 6-(2,4-difluorophenyl)-5-[6-[(2R)-2-[3-(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylpropyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 6-(2,4-difluorophenyl)-5-[6-[(2R)-2-[3-(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylpropyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is CC(F)(CCCS(=O)(=O)CCC[C@H]1CCCN1CCCCCCC1=C(c2ccc(F)cc2F)CCCc2cc(O)ccc21)C(F)(F)F.
What is the InChIKey of 6-(2,4-difluorophenyl)-5-[6-[(2R)-2-[3-(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylpropyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is KDQMFAVUGRLJJK-SEZSJYDQSA-N. The full InChI is InChI=1S/C36H47F6NO3S/c1-35(39,36(40,41)42)19-9-23-47(45,46)22-8-12-28-11-7-21-43(28)20-5-3-2-4-13-31-30-18-16-29(44)24-26(30)10-6-14-32(31)33-17-15-27(37)25-34(33)38/h15-18,24-25,28,44H,2-14,19-23H2,1H3/t28-,35?/m1/s1.
What are the key properties of 6-(2,4-difluorophenyl)-5-[6-[(2R)-2-[3-(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylpropyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
6-(2,4-difluorophenyl)-5-[6-[(2R)-2-[3-(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylpropyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 687.83 g/mol, XLogP of 9.60, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenyl)-5-[6-[(2R)-2-[3-(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylpropyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 144798206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).