3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoyl cyanide

C23H17F5N2O2S — CID 166656976

IUPAC3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoyl cyanide
SMILESCCc1ccc(-c2nsc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)C#N)cc2F)cc1
InChIInChI=1S/C23H17F5N2O2S/c1-2-13-3-6-15(7-4-13)20-17(22(33-30-20)23(26,27)28)12-32-21-18(24)9-14(10-19(21)25)5-8-16(31)11-29/h3-4,6-7,9-10H,2,5,8,12H2,1H3
InChIKeyTXXAPFSKFRPBPS-UHFFFAOYSA-N
MW480.46 g/mol
LogP6.27
Rot. Bonds8

About 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoyl cyanide

3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoyl cyanide (PubChem CID 166656976) has the molecular formula C23H17F5N2O2S and a molecular weight of 480.46 g/mol. Its IUPAC name is 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoyl cyanide.

Molecular Properties

Compound Name3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoyl cyanide
PubChem CID166656976
Molecular FormulaC23H17F5N2O2S
Molecular Weight480.46 g/mol
Exact Mass480.09
IUPAC Name3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoyl cyanide
SMILESCCc1ccc(-c2nsc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)C#N)cc2F)cc1
InChIInChI=1S/C23H17F5N2O2S/c1-2-13-3-6-15(7-4-13)20-17(22(33-30-20)23(26,27)28)12-32-21-18(24)9-14(10-19(21)25)5-8-16(31)11-29/h3-4,6-7,9-10H,2,5,8,12H2,1H3
InChIKeyTXXAPFSKFRPBPS-UHFFFAOYSA-N
XLogP6.27
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.46
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}

Analyze 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoyl cyanide 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 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoyl cyanide?
The IUPAC name of 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoyl cyanide (CID 166656976) is 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoyl cyanide.
What is the SMILES notation for 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoyl cyanide?
The canonical SMILES for 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoyl cyanide is CCc1ccc(-c2nsc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)C#N)cc2F)cc1.
What is the InChIKey of 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoyl cyanide?
The InChIKey is TXXAPFSKFRPBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N2O2S/c1-2-13-3-6-15(7-4-13)20-17(22(33-30-20)23(26,27)28)12-32-21-18(24)9-14(10-19(21)25)5-8-16(31)11-29/h3-4,6-7,9-10H,2,5,8,12H2,1H3.
What are the key properties of 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoyl cyanide?
3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoyl cyanide has a molecular weight of 480.46 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoyl cyanide is sourced from PubChem (CID 166656976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).