1-methyl-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine

C22H20F3NS — CID 21428762

IUPAC1-methyl-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine
SMILESCN1CCC(=C2c3ccccc3C=Cc3ccc(SC(F)(F)F)cc32)CC1
InChIInChI=1S/C22H20F3NS/c1-26-12-10-17(11-13-26)21-19-5-3-2-4-15(19)6-7-16-8-9-18(14-20(16)21)27-22(23,24)25/h2-9,14H,10-13H2,1H3
InChIKeyOOKWWCABRCCCTR-UHFFFAOYSA-N
MW387.47 g/mol
LogP6.31
Rot. Bonds1

About 1-methyl-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine

1-methyl-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine (PubChem CID 21428762) has the molecular formula C22H20F3NS and a molecular weight of 387.47 g/mol. Its IUPAC name is 1-methyl-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine.

Molecular Properties

Compound Name1-methyl-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine
PubChem CID21428762
Molecular FormulaC22H20F3NS
Molecular Weight387.47 g/mol
Exact Mass387.13
IUPAC Name1-methyl-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine
SMILESCN1CCC(=C2c3ccccc3C=Cc3ccc(SC(F)(F)F)cc32)CC1
InChIInChI=1S/C22H20F3NS/c1-26-12-10-17(11-13-26)21-19-5-3-2-4-15(19)6-7-16-8-9-18(14-20(16)21)27-22(23,24)25/h2-9,14H,10-13H2,1H3
InChIKeyOOKWWCABRCCCTR-UHFFFAOYSA-N
XLogP6.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.47
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine?
The IUPAC name of 1-methyl-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine (CID 21428762) is 1-methyl-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine.
What is the SMILES notation for 1-methyl-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine?
The canonical SMILES for 1-methyl-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine is CN1CCC(=C2c3ccccc3C=Cc3ccc(SC(F)(F)F)cc32)CC1.
What is the InChIKey of 1-methyl-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine?
The InChIKey is OOKWWCABRCCCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NS/c1-26-12-10-17(11-13-26)21-19-5-3-2-4-15(19)6-7-16-8-9-18(14-20(16)21)27-22(23,24)25/h2-9,14H,10-13H2,1H3.
What are the key properties of 1-methyl-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine?
1-methyl-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine has a molecular weight of 387.47 g/mol, XLogP of 6.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine is sourced from PubChem (CID 21428762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).