2-[4-[5-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidin-1-yl]ethanol

C23H22F3NO3S — CID 54459566

IUPAC2-[4-[5-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidin-1-yl]ethanol
SMILESO=S(=O)(c1ccc2c(c1)C(=C1CCN(CCO)CC1)c1ccccc1C=C2)C(F)(F)F
InChIInChI=1S/C23H22F3NO3S/c24-23(25,26)31(29,30)19-8-7-17-6-5-16-3-1-2-4-20(16)22(21(17)15-19)18-9-11-27(12-10-18)13-14-28/h1-8,15,28H,9-14H2
InChIKeyXAQZTJRMCLGUSM-UHFFFAOYSA-N
MW449.49 g/mol
LogP4.35
Rot. Bonds3

About 2-[4-[5-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidin-1-yl]ethanol

2-[4-[5-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidin-1-yl]ethanol (PubChem CID 54459566) has the molecular formula C23H22F3NO3S and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-[4-[5-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[5-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidin-1-yl]ethanol
PubChem CID54459566
Molecular FormulaC23H22F3NO3S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Name2-[4-[5-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidin-1-yl]ethanol
SMILESO=S(=O)(c1ccc2c(c1)C(=C1CCN(CCO)CC1)c1ccccc1C=C2)C(F)(F)F
InChIInChI=1S/C23H22F3NO3S/c24-23(25,26)31(29,30)19-8-7-17-6-5-16-3-1-2-4-20(16)22(21(17)15-19)18-9-11-27(12-10-18)13-14-28/h1-8,15,28H,9-14H2
InChIKeyXAQZTJRMCLGUSM-UHFFFAOYSA-N
XLogP4.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[5-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidin-1-yl]ethanol?
The IUPAC name of 2-[4-[5-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidin-1-yl]ethanol (CID 54459566) is 2-[4-[5-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[5-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[4-[5-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidin-1-yl]ethanol is O=S(=O)(c1ccc2c(c1)C(=C1CCN(CCO)CC1)c1ccccc1C=C2)C(F)(F)F.
What is the InChIKey of 2-[4-[5-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidin-1-yl]ethanol?
The InChIKey is XAQZTJRMCLGUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3S/c24-23(25,26)31(29,30)19-8-7-17-6-5-16-3-1-2-4-20(16)22(21(17)15-19)18-9-11-27(12-10-18)13-14-28/h1-8,15,28H,9-14H2.
What are the key properties of 2-[4-[5-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidin-1-yl]ethanol?
2-[4-[5-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidin-1-yl]ethanol has a molecular weight of 449.49 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidin-1-yl]ethanol is sourced from PubChem (CID 54459566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).