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

C25H24F3NS — CID 3085262

IUPAC1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine
SMILESFC(F)(F)Sc1ccc2c(c1)C(=C1CCN(CC3CC3)CC1)c1ccccc1C=C2
InChIInChI=1S/C25H24F3NS/c26-25(27,28)30-21-10-9-19-8-7-18-3-1-2-4-22(18)24(23(19)15-21)20-11-13-29(14-12-20)16-17-5-6-17/h1-4,7-10,15,17H,5-6,11-14,16H2
InChIKeyGCRUXZKMBCLCMN-UHFFFAOYSA-N
MW427.54 g/mol
LogP7.09
Rot. Bonds3

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

1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine (PubChem CID 3085262) has the molecular formula C25H24F3NS and a molecular weight of 427.54 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-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-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine
PubChem CID3085262
Molecular FormulaC25H24F3NS
Molecular Weight427.54 g/mol
Exact Mass427.16
IUPAC Name1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine
SMILESFC(F)(F)Sc1ccc2c(c1)C(=C1CCN(CC3CC3)CC1)c1ccccc1C=C2
InChIInChI=1S/C25H24F3NS/c26-25(27,28)30-21-10-9-19-8-7-18-3-1-2-4-22(18)24(23(19)15-21)20-11-13-29(14-12-20)16-17-5-6-17/h1-4,7-10,15,17H,5-6,11-14,16H2
InChIKeyGCRUXZKMBCLCMN-UHFFFAOYSA-N
XLogP7.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 57.09
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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine (CID 3085262) is 1-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine is FC(F)(F)Sc1ccc2c(c1)C(=C1CCN(CC3CC3)CC1)c1ccccc1C=C2.
What is the InChIKey of 1-(cyclopropylmethyl)-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 GCRUXZKMBCLCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NS/c26-25(27,28)30-21-10-9-19-8-7-18-3-1-2-4-22(18)24(23(19)15-21)20-11-13-29(14-12-20)16-17-5-6-17/h1-4,7-10,15,17H,5-6,11-14,16H2.
What are the key properties of 1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine?
1-(cyclopropylmethyl)-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 427.54 g/mol, XLogP of 7.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-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 3085262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).