2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-phenylpropyl)acetamide

C24H22F3N5O2 — CID 50926989

IUPAC2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-phenylpropyl)acetamide
SMILESCc1cc2nn(CC(=O)NCCCc3ccccc3)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C24H22F3N5O2/c1-16-14-20-30-31(15-21(33)28-13-5-8-17-6-3-2-4-7-17)23(34)32(20)22(29-16)18-9-11-19(12-10-18)24(25,26)27/h2-4,6-7,9-12,14H,5,8,13,15H2,1H3,(H,28,33)
InChIKeyQOXLOVODYWVRPM-UHFFFAOYSA-N
MW469.47 g/mol
LogP3.63
Rot. Bonds7

About 2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-phenylpropyl)acetamide

2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-phenylpropyl)acetamide (PubChem CID 50926989) has the molecular formula C24H22F3N5O2 and a molecular weight of 469.47 g/mol. Its IUPAC name is 2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-phenylpropyl)acetamide
PubChem CID50926989
Molecular FormulaC24H22F3N5O2
Molecular Weight469.47 g/mol
Exact Mass469.17
IUPAC Name2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-phenylpropyl)acetamide
SMILESCc1cc2nn(CC(=O)NCCCc3ccccc3)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C24H22F3N5O2/c1-16-14-20-30-31(15-21(33)28-13-5-8-17-6-3-2-4-7-17)23(34)32(20)22(29-16)18-9-11-19(12-10-18)24(25,26)27/h2-4,6-7,9-12,14H,5,8,13,15H2,1H3,(H,28,33)
InChIKeyQOXLOVODYWVRPM-UHFFFAOYSA-N
XLogP3.63
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-phenylpropyl)acetamide (CID 50926989) is 2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-phenylpropyl)acetamide is Cc1cc2nn(CC(=O)NCCCc3ccccc3)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-phenylpropyl)acetamide?
The InChIKey is QOXLOVODYWVRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2/c1-16-14-20-30-31(15-21(33)28-13-5-8-17-6-3-2-4-7-17)23(34)32(20)22(29-16)18-9-11-19(12-10-18)24(25,26)27/h2-4,6-7,9-12,14H,5,8,13,15H2,1H3,(H,28,33).
What are the key properties of 2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-phenylpropyl)acetamide?
2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-phenylpropyl)acetamide has a molecular weight of 469.47 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 50926989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).