4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-[2-(trifluoromethyl)phenyl]benzonitrile

C26H16F3N3OS — CID 142094075

IUPAC4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(COC(c2ccc(C#N)c(-c3ccccc3C(F)(F)F)c2)c2cncs2)cc1
InChIInChI=1S/C26H16F3N3OS/c27-26(28,29)23-4-2-1-3-21(23)22-11-19(9-10-20(22)13-31)25(24-14-32-16-34-24)33-15-18-7-5-17(12-30)6-8-18/h1-11,14,16,25H,15H2
InChIKeyNQSTXXUDZJLRLJ-UHFFFAOYSA-N
MW475.50 g/mol
LogP6.88
Rot. Bonds6

About 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-[2-(trifluoromethyl)phenyl]benzonitrile

4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-[2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 142094075) has the molecular formula C26H16F3N3OS and a molecular weight of 475.50 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-[2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-[2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID142094075
Molecular FormulaC26H16F3N3OS
Molecular Weight475.50 g/mol
Exact Mass475.10
IUPAC Name4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(COC(c2ccc(C#N)c(-c3ccccc3C(F)(F)F)c2)c2cncs2)cc1
InChIInChI=1S/C26H16F3N3OS/c27-26(28,29)23-4-2-1-3-21(23)22-11-19(9-10-20(22)13-31)25(24-14-32-16-34-24)33-15-18-7-5-17(12-30)6-8-18/h1-11,14,16,25H,15H2
InChIKeyNQSTXXUDZJLRLJ-UHFFFAOYSA-N
XLogP6.88
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-[2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-[2-(trifluoromethyl)phenyl]benzonitrile (CID 142094075) is 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-[2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-[2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-[2-(trifluoromethyl)phenyl]benzonitrile is N#Cc1ccc(COC(c2ccc(C#N)c(-c3ccccc3C(F)(F)F)c2)c2cncs2)cc1.
What is the InChIKey of 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-[2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is NQSTXXUDZJLRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F3N3OS/c27-26(28,29)23-4-2-1-3-21(23)22-11-19(9-10-20(22)13-31)25(24-14-32-16-34-24)33-15-18-7-5-17(12-30)6-8-18/h1-11,14,16,25H,15H2.
What are the key properties of 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-[2-(trifluoromethyl)phenyl]benzonitrile?
4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-[2-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 475.50 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-[2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 142094075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).