4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]benzonitrile

C22H12F3N3OS — CID 2742369

IUPAC4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2csc(-c3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)n2)cc1
InChIInChI=1S/C22H12F3N3OS/c23-22(24,25)17-7-10-20(27-12-17)29-18-8-5-16(6-9-18)21-28-19(13-30-21)15-3-1-14(11-26)2-4-15/h1-10,12-13H
InChIKeyWVACUNCTSVXMMM-UHFFFAOYSA-N
MW423.42 g/mol
LogP6.55
Rot. Bonds4

About 4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]benzonitrile

4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 2742369) has the molecular formula C22H12F3N3OS and a molecular weight of 423.42 g/mol. Its IUPAC name is 4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID2742369
Molecular FormulaC22H12F3N3OS
Molecular Weight423.42 g/mol
Exact Mass423.07
IUPAC Name4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2csc(-c3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)n2)cc1
InChIInChI=1S/C22H12F3N3OS/c23-22(24,25)17-7-10-20(27-12-17)29-18-8-5-16(6-9-18)21-28-19(13-30-21)15-3-1-14(11-26)2-4-15/h1-10,12-13H
InChIKeyWVACUNCTSVXMMM-UHFFFAOYSA-N
XLogP6.55
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.42
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]benzonitrile (CID 2742369) is 4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]benzonitrile is N#Cc1ccc(-c2csc(-c3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)n2)cc1.
What is the InChIKey of 4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is WVACUNCTSVXMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F3N3OS/c23-22(24,25)17-7-10-20(27-12-17)29-18-8-5-16(6-9-18)21-28-19(13-30-21)15-3-1-14(11-26)2-4-15/h1-10,12-13H.
What are the key properties of 4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 423.42 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 2742369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).