ethyl 5-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7-phenyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C24H22F3N5O3 — CID 46270639

IUPACethyl 5-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7-phenyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ncnn2C1c1ccccc1
InChIInChI=1S/C24H22F3N5O3/c1-3-35-22(34)20-15(2)31(13-19(33)30-18-11-7-10-17(12-18)24(25,26)27)23-28-14-29-32(23)21(20)16-8-5-4-6-9-16/h4-12,14,21H,3,13H2,1-2H3,(H,30,33)
InChIKeyLLVKXEWEVMLKRG-UHFFFAOYSA-N
MW485.47 g/mol
LogP4.18
Rot. Bonds6

About ethyl 5-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7-phenyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 5-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7-phenyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 46270639) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is ethyl 5-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7-phenyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7-phenyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID46270639
Molecular FormulaC24H22F3N5O3
Molecular Weight485.47 g/mol
Exact Mass485.17
IUPAC Nameethyl 5-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7-phenyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ncnn2C1c1ccccc1
InChIInChI=1S/C24H22F3N5O3/c1-3-35-22(34)20-15(2)31(13-19(33)30-18-11-7-10-17(12-18)24(25,26)27)23-28-14-29-32(23)21(20)16-8-5-4-6-9-16/h4-12,14,21H,3,13H2,1-2H3,(H,30,33)
InChIKeyLLVKXEWEVMLKRG-UHFFFAOYSA-N
XLogP4.18
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7-phenyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7-phenyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 46270639) is ethyl 5-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7-phenyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7-phenyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7-phenyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ncnn2C1c1ccccc1.
What is the InChIKey of ethyl 5-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7-phenyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is LLVKXEWEVMLKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c1-3-35-22(34)20-15(2)31(13-19(33)30-18-11-7-10-17(12-18)24(25,26)27)23-28-14-29-32(23)21(20)16-8-5-4-6-9-16/h4-12,14,21H,3,13H2,1-2H3,(H,30,33).
What are the key properties of ethyl 5-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7-phenyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7-phenyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 485.47 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7-phenyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46270639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).