3-[[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethoxy)benzamide

C17H11ClF3N3O2S — CID 158624860

IUPAC3-[[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethoxy)benzamide
SMILESNC(=O)c1ccc(OC(F)(F)F)c(Cc2nc(-c3ccnc(Cl)c3)cs2)c1
InChIInChI=1S/C17H11ClF3N3O2S/c18-14-6-9(3-4-23-14)12-8-27-15(24-12)7-11-5-10(16(22)25)1-2-13(11)26-17(19,20)21/h1-6,8H,7H2,(H2,22,25)
InChIKeyHYLQBDIRILCTEV-UHFFFAOYSA-N
MW413.81 g/mol
LogP4.45
Rot. Bonds5

About 3-[[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethoxy)benzamide

3-[[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethoxy)benzamide (PubChem CID 158624860) has the molecular formula C17H11ClF3N3O2S and a molecular weight of 413.81 g/mol. Its IUPAC name is 3-[[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-[[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethoxy)benzamide
PubChem CID158624860
Molecular FormulaC17H11ClF3N3O2S
Molecular Weight413.81 g/mol
Exact Mass413.02
IUPAC Name3-[[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethoxy)benzamide
SMILESNC(=O)c1ccc(OC(F)(F)F)c(Cc2nc(-c3ccnc(Cl)c3)cs2)c1
InChIInChI=1S/C17H11ClF3N3O2S/c18-14-6-9(3-4-23-14)12-8-27-15(24-12)7-11-5-10(16(22)25)1-2-13(11)26-17(19,20)21/h1-6,8H,7H2,(H2,22,25)
InChIKeyHYLQBDIRILCTEV-UHFFFAOYSA-N
XLogP4.45
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.81
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethoxy)benzamide 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-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of 3-[[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethoxy)benzamide (CID 158624860) is 3-[[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-[[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-[[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethoxy)benzamide is NC(=O)c1ccc(OC(F)(F)F)c(Cc2nc(-c3ccnc(Cl)c3)cs2)c1.
What is the InChIKey of 3-[[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is HYLQBDIRILCTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3O2S/c18-14-6-9(3-4-23-14)12-8-27-15(24-12)7-11-5-10(16(22)25)1-2-13(11)26-17(19,20)21/h1-6,8H,7H2,(H2,22,25).
What are the key properties of 3-[[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethoxy)benzamide?
3-[[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 413.81 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 158624860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).