[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

C23H20F3N5O3 — CID 27030394

About [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (PubChem CID 27030394) has the molecular formula C23H20F3N5O3 and a molecular weight of 471.44 g/mol. Its IUPAC name is [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

Molecular Properties

• Compound Name: [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
• PubChem CID: 27030394
• Molecular Formula: C23H20F3N5O3
• Molecular Weight: 471.44 g/mol
• Exact Mass: 471.15
• IUPAC Name: [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
• SMILES: Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)OCC(=O)Nc1cccc2ccccc12
• InChI: InChI=1S/C23H20F3N5O3/c1-13-16(14(2)31-22(27-13)29-21(30-31)23(24,25)26)10-11-20(33)34-12-19(32)28-18-9-5-7-15-6-3-4-8-17(15)18/h3-9H,10-12H2,1-2H3,(H,28,32)
• InChIKey: YGRSSKAVBJGKQG-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.44
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?

The IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (CID 27030394) is [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

What is the SMILES notation for [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?

The canonical SMILES for [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)OCC(=O)Nc1cccc2ccccc12.

What is the InChIKey of [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?

The InChIKey is YGRSSKAVBJGKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O3/c1-13-16(14(2)31-22(27-13)29-21(30-31)23(24,25)26)10-11-20(33)34-12-19(32)28-18-9-5-7-15-6-3-4-8-17(15)18/h3-9H,10-12H2,1-2H3,(H,28,32).

What are the key properties of [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?

[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate has a molecular weight of 471.44 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 27030394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).