6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione

C23H17F3N2OS — CID 58255575

IUPAC6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione
SMILESFC(F)(F)Oc1ccccc1-c1cncc(-c2cc3c4c(c2)CCN4C(=S)CC3)c1
InChIInChI=1S/C23H17F3N2OS/c24-23(25,26)29-20-4-2-1-3-19(20)18-11-17(12-27-13-18)16-9-14-5-6-21(30)28-8-7-15(10-16)22(14)28/h1-4,9-13H,5-8H2
InChIKeyZTHRPELOSGCQTQ-UHFFFAOYSA-N
MW426.46 g/mol
LogP5.95
Rot. Bonds3

About 6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione

6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione (PubChem CID 58255575) has the molecular formula C23H17F3N2OS and a molecular weight of 426.46 g/mol. Its IUPAC name is 6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione.

Molecular Properties

Compound Name6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione
PubChem CID58255575
Molecular FormulaC23H17F3N2OS
Molecular Weight426.46 g/mol
Exact Mass426.10
IUPAC Name6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione
SMILESFC(F)(F)Oc1ccccc1-c1cncc(-c2cc3c4c(c2)CCN4C(=S)CC3)c1
InChIInChI=1S/C23H17F3N2OS/c24-23(25,26)29-20-4-2-1-3-19(20)18-11-17(12-27-13-18)16-9-14-5-6-21(30)28-8-7-15(10-16)22(14)28/h1-4,9-13H,5-8H2
InChIKeyZTHRPELOSGCQTQ-UHFFFAOYSA-N
XLogP5.95
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.46
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione?
The IUPAC name of 6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione (CID 58255575) is 6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione.
What is the SMILES notation for 6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione?
The canonical SMILES for 6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione is FC(F)(F)Oc1ccccc1-c1cncc(-c2cc3c4c(c2)CCN4C(=S)CC3)c1.
What is the InChIKey of 6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione?
The InChIKey is ZTHRPELOSGCQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2OS/c24-23(25,26)29-20-4-2-1-3-19(20)18-11-17(12-27-13-18)16-9-14-5-6-21(30)28-8-7-15(10-16)22(14)28/h1-4,9-13H,5-8H2.
What are the key properties of 6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione?
6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione has a molecular weight of 426.46 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11-thione is sourced from PubChem (CID 58255575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).