N-methyl-1-(2-phenylethyl)-4-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]benzoyl]piperazine-2-carboxamide

C37H40F3N7O3 — CID 153173860

About N-methyl-1-(2-phenylethyl)-4-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]benzoyl]piperazine-2-carboxamide

N-methyl-1-(2-phenylethyl)-4-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]benzoyl]piperazine-2-carboxamide (PubChem CID 153173860) has the molecular formula C37H40F3N7O3 and a molecular weight of 687.77 g/mol. Its IUPAC name is N-methyl-1-(2-phenylethyl)-4-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]benzoyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: N-methyl-1-(2-phenylethyl)-4-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]benzoyl]piperazine-2-carboxamide
• PubChem CID: 153173860
• Molecular Formula: C37H40F3N7O3
• Molecular Weight: 687.77 g/mol
• Exact Mass: 687.31
• IUPAC Name: N-methyl-1-(2-phenylethyl)-4-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]benzoyl]piperazine-2-carboxamide
• SMILES: CNC(=O)C1CN(C(=O)c2ccc(Cc3nc4c(C5=CCN(C(=O)CCC(F)(F)F)CC5)cccn4n3)cc2)CCN1CCc1ccccc1
• InChI: InChI=1S/C37H40F3N7O3/c1-41-35(49)31-25-46(23-22-44(31)19-14-26-6-3-2-4-7-26)36(50)29-11-9-27(10-12-29)24-32-42-34-30(8-5-18-47(34)43-32)28-15-20-45(21-16-28)33(48)13-17-37(38,39)40/h2-12,15,18,31H,13-14,16-17,19-25H2,1H3,(H,41,49)
• InChIKey: WETPZGKOLSCRIS-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 103.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.77
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-phenylethyl)-4-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]benzoyl]piperazine-2-carboxamide?

The IUPAC name of N-methyl-1-(2-phenylethyl)-4-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]benzoyl]piperazine-2-carboxamide (CID 153173860) is N-methyl-1-(2-phenylethyl)-4-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]benzoyl]piperazine-2-carboxamide.

What is the SMILES notation for N-methyl-1-(2-phenylethyl)-4-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]benzoyl]piperazine-2-carboxamide?

The canonical SMILES for N-methyl-1-(2-phenylethyl)-4-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]benzoyl]piperazine-2-carboxamide is CNC(=O)C1CN(C(=O)c2ccc(Cc3nc4c(C5=CCN(C(=O)CCC(F)(F)F)CC5)cccn4n3)cc2)CCN1CCc1ccccc1.

What is the InChIKey of N-methyl-1-(2-phenylethyl)-4-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]benzoyl]piperazine-2-carboxamide?

The InChIKey is WETPZGKOLSCRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3N7O3/c1-41-35(49)31-25-46(23-22-44(31)19-14-26-6-3-2-4-7-26)36(50)29-11-9-27(10-12-29)24-32-42-34-30(8-5-18-47(34)43-32)28-15-20-45(21-16-28)33(48)13-17-37(38,39)40/h2-12,15,18,31H,13-14,16-17,19-25H2,1H3,(H,41,49).

What are the key properties of N-methyl-1-(2-phenylethyl)-4-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]benzoyl]piperazine-2-carboxamide?

N-methyl-1-(2-phenylethyl)-4-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]benzoyl]piperazine-2-carboxamide has a molecular weight of 687.77 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-1-(2-phenylethyl)-4-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]benzoyl]piperazine-2-carboxamide is sourced from PubChem (CID 153173860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).