1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine;hydrochloride

C25H25ClF3NOS2 — CID 10118440

IUPAC1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine;hydrochloride
SMILESCl.FC(F)(F)c1ccc2c(c1)Sc1ccccc1-c1cc(COCCN3CCCCC3)sc1-2
InChIInChI=1S/C25H24F3NOS2.ClH/c26-25(27,28)17-8-9-20-23(14-17)32-22-7-3-2-6-19(22)21-15-18(31-24(20)21)16-30-13-12-29-10-4-1-5-11-29;/h2-3,6-9,14-15H,1,4-5,10-13,16H2;1H
InChIKeyIMNMWLMWFVMVHA-UHFFFAOYSA-N
MW512.06 g/mol
LogP7.99
Rot. Bonds5

About 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine;hydrochloride

1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine;hydrochloride (PubChem CID 10118440) has the molecular formula C25H25ClF3NOS2 and a molecular weight of 512.06 g/mol. Its IUPAC name is 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine;hydrochloride.

Molecular Properties

Compound Name1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine;hydrochloride
PubChem CID10118440
Molecular FormulaC25H25ClF3NOS2
Molecular Weight512.06 g/mol
Exact Mass511.10
IUPAC Name1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine;hydrochloride
SMILESCl.FC(F)(F)c1ccc2c(c1)Sc1ccccc1-c1cc(COCCN3CCCCC3)sc1-2
InChIInChI=1S/C25H24F3NOS2.ClH/c26-25(27,28)17-8-9-20-23(14-17)32-22-7-3-2-6-19(22)21-15-18(31-24(20)21)16-30-13-12-29-10-4-1-5-11-29;/h2-3,6-9,14-15H,1,4-5,10-13,16H2;1H
InChIKeyIMNMWLMWFVMVHA-UHFFFAOYSA-N
XLogP7.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.06
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine;hydrochloride?
The IUPAC name of 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine;hydrochloride (CID 10118440) is 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine;hydrochloride.
What is the SMILES notation for 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine;hydrochloride?
The canonical SMILES for 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine;hydrochloride is Cl.FC(F)(F)c1ccc2c(c1)Sc1ccccc1-c1cc(COCCN3CCCCC3)sc1-2.
What is the InChIKey of 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine;hydrochloride?
The InChIKey is IMNMWLMWFVMVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NOS2.ClH/c26-25(27,28)17-8-9-20-23(14-17)32-22-7-3-2-6-19(22)21-15-18(31-24(20)21)16-30-13-12-29-10-4-1-5-11-29;/h2-3,6-9,14-15H,1,4-5,10-13,16H2;1H.
What are the key properties of 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine;hydrochloride?
1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine;hydrochloride has a molecular weight of 512.06 g/mol, XLogP of 7.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethyl]piperidine;hydrochloride is sourced from PubChem (CID 10118440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).