2-[2-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide

C21H20F3N3O2S2 — CID 24589905

IUPAC2-[2-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
SMILESCc1nc(SCC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)sc1CC(N)=O
InChIInChI=1S/C21H20F3N3O2S2/c1-11-7-16(13(3)27(11)15-6-4-5-14(8-15)21(22,23)24)17(28)10-30-20-26-12(2)18(31-20)9-19(25)29/h4-8H,9-10H2,1-3H3,(H2,25,29)
InChIKeyRXMZMYAAZSOKGT-UHFFFAOYSA-N
MW467.54 g/mol
LogP4.88
Rot. Bonds7

About 2-[2-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide

2-[2-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide (PubChem CID 24589905) has the molecular formula C21H20F3N3O2S2 and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-[2-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[2-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
PubChem CID24589905
Molecular FormulaC21H20F3N3O2S2
Molecular Weight467.54 g/mol
Exact Mass467.09
IUPAC Name2-[2-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
SMILESCc1nc(SCC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)sc1CC(N)=O
InChIInChI=1S/C21H20F3N3O2S2/c1-11-7-16(13(3)27(11)15-6-4-5-14(8-15)21(22,23)24)17(28)10-30-20-26-12(2)18(31-20)9-19(25)29/h4-8H,9-10H2,1-3H3,(H2,25,29)
InChIKeyRXMZMYAAZSOKGT-UHFFFAOYSA-N
XLogP4.88
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?
The IUPAC name of 2-[2-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide (CID 24589905) is 2-[2-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for 2-[2-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for 2-[2-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide is Cc1nc(SCC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)sc1CC(N)=O.
What is the InChIKey of 2-[2-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?
The InChIKey is RXMZMYAAZSOKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S2/c1-11-7-16(13(3)27(11)15-6-4-5-14(8-15)21(22,23)24)17(28)10-30-20-26-12(2)18(31-20)9-19(25)29/h4-8H,9-10H2,1-3H3,(H2,25,29).
What are the key properties of 2-[2-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?
2-[2-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide has a molecular weight of 467.54 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 24589905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).