3-acetamidopropyl (5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

About 3-acetamidopropyl (5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

3-acetamidopropyl (5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (PubChem CID 129205018) has the molecular formula C26H23F3N6O4 and a molecular weight of 540.50 g/mol. Its IUPAC name is 3-acetamidopropyl (5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	3-acetamidopropyl (5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
PubChem CID	129205018
Molecular Formula	C26H23F3N6O4
Molecular Weight	540.50 g/mol
Exact Mass	540.17
IUPAC Name	3-acetamidopropyl (5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
SMILES	CC(=O)NCCCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2[C@@H]1c1ccc(C#N)cc1
InChI	InChI=1S/C26H23F3N6O4/c1-15-21(23(37)39-12-4-11-31-16(2)36)22(18-9-7-17(14-30)8-10-18)35-24(32-33-25(35)38)34(15)20-6-3-5-19(13-20)26(27,28)29/h3,5-10,13,22H,4,11-12H2,1-2H3,(H,31,36)(H,33,38)/t22-/m1/s1
InChIKey	HIBBIPUYJNEXAV-JOCHJYFZSA-N
XLogP	3.55
TPSA	133.11 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.50
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-acetamidopropyl (5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The IUPAC name of 3-acetamidopropyl (5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (CID 129205018) is 3-acetamidopropyl (5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 3-acetamidopropyl (5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The canonical SMILES for 3-acetamidopropyl (5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is CC(=O)NCCCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2[C@@H]1c1ccc(C#N)cc1.

What is the InChIKey of 3-acetamidopropyl (5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The InChIKey is HIBBIPUYJNEXAV-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H23F3N6O4/c1-15-21(23(37)39-12-4-11-31-16(2)36)22(18-9-7-17(14-30)8-10-18)35-24(32-33-25(35)38)34(15)20-6-3-5-19(13-20)26(27,28)29/h3,5-10,13,22H,4,11-12H2,1-2H3,(H,31,36)(H,33,38)/t22-/m1/s1.

What are the key properties of 3-acetamidopropyl (5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

3-acetamidopropyl (5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate has a molecular weight of 540.50 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetamidopropyl (5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129205018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).