[6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] trifluoromethanesulfonate

C32H32F5NO4S — CID 130233215

IUPAC[6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] trifluoromethanesulfonate
SMILESCc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(OS(=O)(=O)C(F)(F)F)cc3CCC2)c(F)c1
InChIInChI=1S/C32H32F5NO4S/c1-21-6-12-28(30(34)18-21)29-5-2-4-23-19-25(42-43(39,40)32(35,36)37)11-13-27(23)31(29)22-7-9-24(10-8-22)41-26-14-17-38(20-26)16-3-15-33/h6-13,18-19,26H,2-5,14-17,20H2,1H3/t26-/m0/s1
InChIKeyUCSNSBSIOIAODE-SANMLTNESA-N
MW621.67 g/mol
LogP7.47
Rot. Bonds9

About [6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] trifluoromethanesulfonate

[6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] trifluoromethanesulfonate (PubChem CID 130233215) has the molecular formula C32H32F5NO4S and a molecular weight of 621.67 g/mol. Its IUPAC name is [6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] trifluoromethanesulfonate
PubChem CID130233215
Molecular FormulaC32H32F5NO4S
Molecular Weight621.67 g/mol
Exact Mass621.20
IUPAC Name[6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] trifluoromethanesulfonate
SMILESCc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(OS(=O)(=O)C(F)(F)F)cc3CCC2)c(F)c1
InChIInChI=1S/C32H32F5NO4S/c1-21-6-12-28(30(34)18-21)29-5-2-4-23-19-25(42-43(39,40)32(35,36)37)11-13-27(23)31(29)22-7-9-24(10-8-22)41-26-14-17-38(20-26)16-3-15-33/h6-13,18-19,26H,2-5,14-17,20H2,1H3/t26-/m0/s1
InChIKeyUCSNSBSIOIAODE-SANMLTNESA-N
XLogP7.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.67
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] trifluoromethanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

US9714221, Example 44
CID 130232322
US9714221, Example 11
CID 130232334
US9714221, Example 111
CID 130232392
US9714221, Example 214
CID 130232400
US9714221, Example 165
CID 130232762
US9714221, Example 6
CID 130233179
US9714221, Example 1
CID 130233199
US9714221, Example 75
CID 130232769
US9714221, Example 207
CID 130232338
US9714221, Example 46
CID 130232772
US9714221, Example 77
CID 130233172
US9714221, Example 67
CID 130232319

Frequently Asked Questions

What is the IUPAC name of [6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] trifluoromethanesulfonate (CID 130233215) is [6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] trifluoromethanesulfonate is Cc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(OS(=O)(=O)C(F)(F)F)cc3CCC2)c(F)c1.
What is the InChIKey of [6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] trifluoromethanesulfonate?
The InChIKey is UCSNSBSIOIAODE-SANMLTNESA-N. The full InChI is InChI=1S/C32H32F5NO4S/c1-21-6-12-28(30(34)18-21)29-5-2-4-23-19-25(42-43(39,40)32(35,36)37)11-13-27(23)31(29)22-7-9-24(10-8-22)41-26-14-17-38(20-26)16-3-15-33/h6-13,18-19,26H,2-5,14-17,20H2,1H3/t26-/m0/s1.
What are the key properties of [6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] trifluoromethanesulfonate?
[6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] trifluoromethanesulfonate has a molecular weight of 621.67 g/mol, XLogP of 7.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 130233215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).