2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

C23H19F3N4O2S — CID 2368087

IUPAC2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(-c2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)o2)c(C)n1-c1ccccc1
InChIInChI=1S/C23H19F3N4O2S/c1-14-12-17(15(2)30(14)16-8-4-3-5-9-16)21-28-29-22(32-21)33-13-20(31)27-19-11-7-6-10-18(19)23(24,25)26/h3-12H,13H2,1-2H3,(H,27,31)
InChIKeyGYWXAGRGWCMKNF-UHFFFAOYSA-N
MW472.49 g/mol
LogP5.89
Rot. Bonds6

About 2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 2368087) has the molecular formula C23H19F3N4O2S and a molecular weight of 472.49 g/mol. Its IUPAC name is 2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID2368087
Molecular FormulaC23H19F3N4O2S
Molecular Weight472.49 g/mol
Exact Mass472.12
IUPAC Name2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(-c2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)o2)c(C)n1-c1ccccc1
InChIInChI=1S/C23H19F3N4O2S/c1-14-12-17(15(2)30(14)16-8-4-3-5-9-16)21-28-29-22(32-21)33-13-20(31)27-19-11-7-6-10-18(19)23(24,25)26/h3-12H,13H2,1-2H3,(H,27,31)
InChIKeyGYWXAGRGWCMKNF-UHFFFAOYSA-N
XLogP5.89
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 55.89
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-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 2368087) is 2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is Cc1cc(-c2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)o2)c(C)n1-c1ccccc1.
What is the InChIKey of 2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GYWXAGRGWCMKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2S/c1-14-12-17(15(2)30(14)16-8-4-3-5-9-16)21-28-29-22(32-21)33-13-20(31)27-19-11-7-6-10-18(19)23(24,25)26/h3-12H,13H2,1-2H3,(H,27,31).
What are the key properties of 2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 472.49 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2368087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).