2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]ethyl acetate

C21H20F3N3O3S — CID 174693626

IUPAC2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]ethyl acetate
SMILESCC(=O)OCCc1csc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)n1
InChIInChI=1S/C21H20F3N3O3S/c1-12-10-16(13(2)27(12)18-7-5-4-6-17(18)21(22,23)24)19(29)26-20-25-15(11-31-20)8-9-30-14(3)28/h4-7,10-11H,8-9H2,1-3H3,(H,25,26,29)
InChIKeyJYPAPPKOTPPFAF-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.93
Rot. Bonds6

About 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]ethyl acetate

2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]ethyl acetate (PubChem CID 174693626) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]ethyl acetate.

Molecular Properties

Compound Name2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]ethyl acetate
PubChem CID174693626
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC Name2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]ethyl acetate
SMILESCC(=O)OCCc1csc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)n1
InChIInChI=1S/C21H20F3N3O3S/c1-12-10-16(13(2)27(12)18-7-5-4-6-17(18)21(22,23)24)19(29)26-20-25-15(11-31-20)8-9-30-14(3)28/h4-7,10-11H,8-9H2,1-3H3,(H,25,26,29)
InChIKeyJYPAPPKOTPPFAF-UHFFFAOYSA-N
XLogP4.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]ethyl acetate with MolForge

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

Launch Full Analysis

Related Compounds

N-(1,3-benzothiazol-2-yl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 11640266
2,5-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808227
2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808020
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrrole-3-carboxamide
CID 59808189
2,5-dimethyl-N-(2-thiophen-2-ylethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807847
methyl 2-[2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 86978228
2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001
N-(2-chloro-6-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808047
2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807899
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride
CID 67252138
N-(2-chloro-5-fluorophenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808178
N-(3-benzoylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807841

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]ethyl acetate?
The IUPAC name of 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]ethyl acetate (CID 174693626) is 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]ethyl acetate.
What is the SMILES notation for 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]ethyl acetate?
The canonical SMILES for 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]ethyl acetate is CC(=O)OCCc1csc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)n1.
What is the InChIKey of 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]ethyl acetate?
The InChIKey is JYPAPPKOTPPFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-12-10-16(13(2)27(12)18-7-5-4-6-17(18)21(22,23)24)19(29)26-20-25-15(11-31-20)8-9-30-14(3)28/h4-7,10-11H,8-9H2,1-3H3,(H,25,26,29).
What are the key properties of 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]ethyl acetate?
2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]ethyl acetate has a molecular weight of 451.47 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-1,3-thiazol-4-yl]ethyl acetate is sourced from PubChem (CID 174693626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).