[2-(benzylamino)-2-oxo-1-phenylethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylate

C24H18F3N5O3 — CID 167873974

IUPAC[2-(benzylamino)-2-oxo-1-phenylethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylate
SMILESO=C(OC(C(=O)NCc1ccccc1)c1ccccc1)c1cn(-c2ccc(C(F)(F)F)cn2)nn1
InChIInChI=1S/C24H18F3N5O3/c25-24(26,27)18-11-12-20(28-14-18)32-15-19(30-31-32)23(34)35-21(17-9-5-2-6-10-17)22(33)29-13-16-7-3-1-4-8-16/h1-12,14-15,21H,13H2,(H,29,33)
InChIKeyHLLQGDBZPZRHFZ-UHFFFAOYSA-N
MW481.43 g/mol
LogP3.90
Rot. Bonds7

About [2-(benzylamino)-2-oxo-1-phenylethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylate

[2-(benzylamino)-2-oxo-1-phenylethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylate (PubChem CID 167873974) has the molecular formula C24H18F3N5O3 and a molecular weight of 481.43 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxo-1-phenylethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxo-1-phenylethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylate
PubChem CID167873974
Molecular FormulaC24H18F3N5O3
Molecular Weight481.43 g/mol
Exact Mass481.14
IUPAC Name[2-(benzylamino)-2-oxo-1-phenylethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylate
SMILESO=C(OC(C(=O)NCc1ccccc1)c1ccccc1)c1cn(-c2ccc(C(F)(F)F)cn2)nn1
InChIInChI=1S/C24H18F3N5O3/c25-24(26,27)18-11-12-20(28-14-18)32-15-19(30-31-32)23(34)35-21(17-9-5-2-6-10-17)22(33)29-13-16-7-3-1-4-8-16/h1-12,14-15,21H,13H2,(H,29,33)
InChIKeyHLLQGDBZPZRHFZ-UHFFFAOYSA-N
XLogP3.90
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxo-1-phenylethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxo-1-phenylethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylate (CID 167873974) is [2-(benzylamino)-2-oxo-1-phenylethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxo-1-phenylethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxo-1-phenylethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylate is O=C(OC(C(=O)NCc1ccccc1)c1ccccc1)c1cn(-c2ccc(C(F)(F)F)cn2)nn1.
What is the InChIKey of [2-(benzylamino)-2-oxo-1-phenylethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylate?
The InChIKey is HLLQGDBZPZRHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O3/c25-24(26,27)18-11-12-20(28-14-18)32-15-19(30-31-32)23(34)35-21(17-9-5-2-6-10-17)22(33)29-13-16-7-3-1-4-8-16/h1-12,14-15,21H,13H2,(H,29,33).
What are the key properties of [2-(benzylamino)-2-oxo-1-phenylethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylate?
[2-(benzylamino)-2-oxo-1-phenylethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylate has a molecular weight of 481.43 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxo-1-phenylethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylate is sourced from PubChem (CID 167873974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).