3-amino-3-methyl-N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]butanamide

C21H24F3N5O — CID 58784011

About 3-amino-3-methyl-N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]butanamide

3-amino-3-methyl-N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]butanamide (PubChem CID 58784011) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is 3-amino-3-methyl-N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]butanamide.

Molecular Properties

• Compound Name: 3-amino-3-methyl-N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]butanamide
• PubChem CID: 58784011
• Molecular Formula: C21H24F3N5O
• Molecular Weight: 419.45 g/mol
• Exact Mass: 419.19
• IUPAC Name: 3-amino-3-methyl-N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]butanamide
• SMILES: CC(C)(N)CC(=O)N[C@H](CCc1ccccc1)c1nnc2ccc(C(F)(F)F)cn12
• InChI: InChI=1S/C21H24F3N5O/c1-20(2,25)12-18(30)26-16(10-8-14-6-4-3-5-7-14)19-28-27-17-11-9-15(13-29(17)19)21(22,23)24/h3-7,9,11,13,16H,8,10,12,25H2,1-2H3,(H,26,30)/t16-/m1/s1
• InChIKey: NUCQREYBOJBHFM-MRXNPFEDSA-N
• XLogP: 3.67
• TPSA: 85.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.45
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]butanamide?

The IUPAC name of 3-amino-3-methyl-N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]butanamide (CID 58784011) is 3-amino-3-methyl-N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]butanamide.

What is the SMILES notation for 3-amino-3-methyl-N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]butanamide?

The canonical SMILES for 3-amino-3-methyl-N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]butanamide is CC(C)(N)CC(=O)N[C@H](CCc1ccccc1)c1nnc2ccc(C(F)(F)F)cn12.

What is the InChIKey of 3-amino-3-methyl-N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]butanamide?

The InChIKey is NUCQREYBOJBHFM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24F3N5O/c1-20(2,25)12-18(30)26-16(10-8-14-6-4-3-5-7-14)19-28-27-17-11-9-15(13-29(17)19)21(22,23)24/h3-7,9,11,13,16H,8,10,12,25H2,1-2H3,(H,26,30)/t16-/m1/s1.

What are the key properties of 3-amino-3-methyl-N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]butanamide?

3-amino-3-methyl-N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]butanamide has a molecular weight of 419.45 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-3-methyl-N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]butanamide is sourced from PubChem (CID 58784011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).