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

C26H19F3N2OS — CID 142094080

IUPAC2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile
SMILESCc1ccccc1-c1cc(C(OCc2ccc(C(F)(F)F)cc2)c2cncs2)ccc1C#N
InChIInChI=1S/C26H19F3N2OS/c1-17-4-2-3-5-22(17)23-12-19(8-9-20(23)13-30)25(24-14-31-16-33-24)32-15-18-6-10-21(11-7-18)26(27,28)29/h2-12,14,16,25H,15H2,1H3
InChIKeyOTKFNDCVPPSRER-UHFFFAOYSA-N
MW464.51 g/mol
LogP7.32
Rot. Bonds6

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

2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile (PubChem CID 142094080) has the molecular formula C26H19F3N2OS and a molecular weight of 464.51 g/mol. Its IUPAC name is 2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile
PubChem CID142094080
Molecular FormulaC26H19F3N2OS
Molecular Weight464.51 g/mol
Exact Mass464.12
IUPAC Name2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile
SMILESCc1ccccc1-c1cc(C(OCc2ccc(C(F)(F)F)cc2)c2cncs2)ccc1C#N
InChIInChI=1S/C26H19F3N2OS/c1-17-4-2-3-5-22(17)23-12-19(8-9-20(23)13-30)25(24-14-31-16-33-24)32-15-18-6-10-21(11-7-18)26(27,28)29/h2-12,14,16,25H,15H2,1H3
InChIKeyOTKFNDCVPPSRER-UHFFFAOYSA-N
XLogP7.32
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile?
The IUPAC name of 2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile (CID 142094080) is 2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile.
What is the SMILES notation for 2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile?
The canonical SMILES for 2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile is Cc1ccccc1-c1cc(C(OCc2ccc(C(F)(F)F)cc2)c2cncs2)ccc1C#N.
What is the InChIKey of 2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile?
The InChIKey is OTKFNDCVPPSRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2OS/c1-17-4-2-3-5-22(17)23-12-19(8-9-20(23)13-30)25(24-14-31-16-33-24)32-15-18-6-10-21(11-7-18)26(27,28)29/h2-12,14,16,25H,15H2,1H3.
What are the key properties of 2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile?
2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile has a molecular weight of 464.51 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-4-[1,3-thiazol-5-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile is sourced from PubChem (CID 142094080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).