N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide

C21H22ClF3N6O3 — CID 55433708

About N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide

N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide (PubChem CID 55433708) has the molecular formula C21H22ClF3N6O3 and a molecular weight of 498.89 g/mol. Its IUPAC name is N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide
• PubChem CID: 55433708
• Molecular Formula: C21H22ClF3N6O3
• Molecular Weight: 498.89 g/mol
• Exact Mass: 498.14
• IUPAC Name: N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide
• SMILES: COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C
• InChI: InChI=1S/C21H22ClF3N6O3/c1-11-14(12(2)31-20(26-11)28-19(29-31)21(23,24)25)6-8-18(33)30(3)10-17(32)27-15-9-13(22)5-7-16(15)34-4/h5,7,9H,6,8,10H2,1-4H3,(H,27,32)
• InChIKey: LKOCEEWBEJBYSL-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.89
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide?

The IUPAC name of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide (CID 55433708) is N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide.

What is the SMILES notation for N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide?

The canonical SMILES for N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide is COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C.

What is the InChIKey of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide?

The InChIKey is LKOCEEWBEJBYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N6O3/c1-11-14(12(2)31-20(26-11)28-19(29-31)21(23,24)25)6-8-18(33)30(3)10-17(32)27-15-9-13(22)5-7-16(15)34-4/h5,7,9H,6,8,10H2,1-4H3,(H,27,32).

What are the key properties of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide?

N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide has a molecular weight of 498.89 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide is sourced from PubChem (CID 55433708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).