2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]acetonitrile

C23H20ClF3N2OS — CID 59296146

IUPAC2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]acetonitrile
SMILESCCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CC#N)c(Cl)c1
InChIInChI=1S/C23H20ClF3N2OS/c1-2-3-4-20-21(14-30-18-10-7-15(11-12-28)19(24)13-18)31-22(29-20)16-5-8-17(9-6-16)23(25,26)27/h5-10,13H,2-4,11,14H2,1H3
InChIKeyBZQLKKAFCGLJMO-UHFFFAOYSA-N
MW464.94 g/mol
LogP7.47
Rot. Bonds8

About 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]acetonitrile

2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]acetonitrile (PubChem CID 59296146) has the molecular formula C23H20ClF3N2OS and a molecular weight of 464.94 g/mol. Its IUPAC name is 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]acetonitrile
PubChem CID59296146
Molecular FormulaC23H20ClF3N2OS
Molecular Weight464.94 g/mol
Exact Mass464.09
IUPAC Name2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]acetonitrile
SMILESCCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CC#N)c(Cl)c1
InChIInChI=1S/C23H20ClF3N2OS/c1-2-3-4-20-21(14-30-18-10-7-15(11-12-28)19(24)13-18)31-22(29-20)16-5-8-17(9-6-16)23(25,26)27/h5-10,13H,2-4,11,14H2,1H3
InChIKeyBZQLKKAFCGLJMO-UHFFFAOYSA-N
XLogP7.47
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.94
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]acetonitrile?
The IUPAC name of 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]acetonitrile (CID 59296146) is 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]acetonitrile?
The canonical SMILES for 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]acetonitrile is CCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CC#N)c(Cl)c1.
What is the InChIKey of 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]acetonitrile?
The InChIKey is BZQLKKAFCGLJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N2OS/c1-2-3-4-20-21(14-30-18-10-7-15(11-12-28)19(24)13-18)31-22(29-20)16-5-8-17(9-6-16)23(25,26)27/h5-10,13H,2-4,11,14H2,1H3.
What are the key properties of 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]acetonitrile?
2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]acetonitrile has a molecular weight of 464.94 g/mol, XLogP of 7.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]acetonitrile is sourced from PubChem (CID 59296146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).