8-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-thia-2,6-diazatricyclo[6.2.2.02,7]dodec-6-ene

C21H20F3N3OS — CID 134221023

IUPAC8-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-thia-2,6-diazatricyclo[6.2.2.02,7]dodec-6-ene
SMILESFC(F)(F)c1ccc(Oc2ccc(C34CCC(CC3)N3CCSN=C34)cc2)nc1
InChIInChI=1S/C21H20F3N3OS/c22-21(23,24)15-3-6-18(25-13-15)28-17-4-1-14(2-5-17)20-9-7-16(8-10-20)27-11-12-29-26-19(20)27/h1-6,13,16H,7-12H2
InChIKeyLUEHBQPCTRJUKX-UHFFFAOYSA-N
MW419.47 g/mol
LogP5.45
Rot. Bonds3

About 8-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-thia-2,6-diazatricyclo[6.2.2.02,7]dodec-6-ene

8-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-thia-2,6-diazatricyclo[6.2.2.02,7]dodec-6-ene (PubChem CID 134221023) has the molecular formula C21H20F3N3OS and a molecular weight of 419.47 g/mol. Its IUPAC name is 8-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-thia-2,6-diazatricyclo[6.2.2.02,7]dodec-6-ene.

Molecular Properties

Compound Name8-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-thia-2,6-diazatricyclo[6.2.2.02,7]dodec-6-ene
PubChem CID134221023
Molecular FormulaC21H20F3N3OS
Molecular Weight419.47 g/mol
Exact Mass419.13
IUPAC Name8-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-thia-2,6-diazatricyclo[6.2.2.02,7]dodec-6-ene
SMILESFC(F)(F)c1ccc(Oc2ccc(C34CCC(CC3)N3CCSN=C34)cc2)nc1
InChIInChI=1S/C21H20F3N3OS/c22-21(23,24)15-3-6-18(25-13-15)28-17-4-1-14(2-5-17)20-9-7-16(8-10-20)27-11-12-29-26-19(20)27/h1-6,13,16H,7-12H2
InChIKeyLUEHBQPCTRJUKX-UHFFFAOYSA-N
XLogP5.45
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 55.45
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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Related Compounds

4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
3-[[2-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1-(4,4-dimethylcyclohexyl)pyrrolidin-2-one
CID 71153746
2-(4-phenylphenoxy)-5-(trifluoromethyl)pyridine
CID 894657
pyrrolidin-1-yl-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 78824899
N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 54593529
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(hydroxymethyl)piperidine-1-carboxylate
CID 23636024
(3S)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 124610315
N-pyrrolidin-3-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 119453360
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
CID 99771190
N-(1-propan-2-ylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24532478
[4-(methylaminomethyl)piperidin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 119546141
2-[4-[(5-nitro-2-pyridinyl)oxy]phenoxy]-5-(trifluoromethyl)pyridine
CID 2741453

Frequently Asked Questions

What is the IUPAC name of 8-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-thia-2,6-diazatricyclo[6.2.2.02,7]dodec-6-ene?
The IUPAC name of 8-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-thia-2,6-diazatricyclo[6.2.2.02,7]dodec-6-ene (CID 134221023) is 8-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-thia-2,6-diazatricyclo[6.2.2.02,7]dodec-6-ene.
What is the SMILES notation for 8-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-thia-2,6-diazatricyclo[6.2.2.02,7]dodec-6-ene?
The canonical SMILES for 8-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-thia-2,6-diazatricyclo[6.2.2.02,7]dodec-6-ene is FC(F)(F)c1ccc(Oc2ccc(C34CCC(CC3)N3CCSN=C34)cc2)nc1.
What is the InChIKey of 8-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-thia-2,6-diazatricyclo[6.2.2.02,7]dodec-6-ene?
The InChIKey is LUEHBQPCTRJUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3OS/c22-21(23,24)15-3-6-18(25-13-15)28-17-4-1-14(2-5-17)20-9-7-16(8-10-20)27-11-12-29-26-19(20)27/h1-6,13,16H,7-12H2.
What are the key properties of 8-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-thia-2,6-diazatricyclo[6.2.2.02,7]dodec-6-ene?
8-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-thia-2,6-diazatricyclo[6.2.2.02,7]dodec-6-ene has a molecular weight of 419.47 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-thia-2,6-diazatricyclo[6.2.2.02,7]dodec-6-ene is sourced from PubChem (CID 134221023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).