3-methylsulfanyl-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane

C14H18F3N3OS — CID 142326740

IUPAC3-methylsulfanyl-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCSN1CC2CC(C1)N2Cc1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C14H18F3N3OS/c1-22-19-7-11-4-12(8-19)20(11)6-10-2-3-13(18-5-10)21-9-14(15,16)17/h2-3,5,11-12H,4,6-9H2,1H3
InChIKeyOSRDHIINZJGCDE-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.56
Rot. Bonds5

About 3-methylsulfanyl-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane

3-methylsulfanyl-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 142326740) has the molecular formula C14H18F3N3OS and a molecular weight of 333.38 g/mol. Its IUPAC name is 3-methylsulfanyl-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-methylsulfanyl-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID142326740
Molecular FormulaC14H18F3N3OS
Molecular Weight333.38 g/mol
Exact Mass333.11
IUPAC Name3-methylsulfanyl-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCSN1CC2CC(C1)N2Cc1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C14H18F3N3OS/c1-22-19-7-11-4-12(8-19)20(11)6-10-2-3-13(18-5-10)21-9-14(15,16)17/h2-3,5,11-12H,4,6-9H2,1H3
InChIKeyOSRDHIINZJGCDE-UHFFFAOYSA-N
XLogP2.56
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-methylsulfanyl-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane (CID 142326740) is 3-methylsulfanyl-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-methylsulfanyl-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-methylsulfanyl-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane is CSN1CC2CC(C1)N2Cc1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of 3-methylsulfanyl-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is OSRDHIINZJGCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3OS/c1-22-19-7-11-4-12(8-19)20(11)6-10-2-3-13(18-5-10)21-9-14(15,16)17/h2-3,5,11-12H,4,6-9H2,1H3.
What are the key properties of 3-methylsulfanyl-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane?
3-methylsulfanyl-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 333.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 142326740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).