5-[[(3S)-3-(hydroxymethyl)piperidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

C28H35F3N6O3 — CID 170948676

About 5-[[(3S)-3-(hydroxymethyl)piperidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

5-[[(3S)-3-(hydroxymethyl)piperidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 170948676) has the molecular formula C28H35F3N6O3 and a molecular weight of 560.62 g/mol. Its IUPAC name is 5-[[(3S)-3-(hydroxymethyl)piperidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[(3S)-3-(hydroxymethyl)piperidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• PubChem CID: 170948676
• Molecular Formula: C28H35F3N6O3
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.27
• IUPAC Name: 5-[[(3S)-3-(hydroxymethyl)piperidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• SMILES: Cn1cnnc1CC(C)(C)c1cccc(NC(=O)c2cc(CN3CCC[C@H](CO)C3)cn(CC(F)(F)F)c2=O)c1
• InChI: InChI=1S/C28H35F3N6O3/c1-27(2,12-24-34-32-18-35(24)3)21-7-4-8-22(11-21)33-25(39)23-10-20(14-36-9-5-6-19(13-36)16-38)15-37(26(23)40)17-28(29,30)31/h4,7-8,10-11,15,18-19,38H,5-6,9,12-14,16-17H2,1-3H3,(H,33,39)/t19-/m0/s1
• InChIKey: CNUSWLKOTJSXAV-IBGZPJMESA-N
• XLogP: 3.52
• TPSA: 105.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-(hydroxymethyl)piperidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

The IUPAC name of 5-[[(3S)-3-(hydroxymethyl)piperidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 170948676) is 5-[[(3S)-3-(hydroxymethyl)piperidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

What is the SMILES notation for 5-[[(3S)-3-(hydroxymethyl)piperidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

The canonical SMILES for 5-[[(3S)-3-(hydroxymethyl)piperidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is Cn1cnnc1CC(C)(C)c1cccc(NC(=O)c2cc(CN3CCC[C@H](CO)C3)cn(CC(F)(F)F)c2=O)c1.

What is the InChIKey of 5-[[(3S)-3-(hydroxymethyl)piperidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

The InChIKey is CNUSWLKOTJSXAV-IBGZPJMESA-N. The full InChI is InChI=1S/C28H35F3N6O3/c1-27(2,12-24-34-32-18-35(24)3)21-7-4-8-22(11-21)33-25(39)23-10-20(14-36-9-5-6-19(13-36)16-38)15-37(26(23)40)17-28(29,30)31/h4,7-8,10-11,15,18-19,38H,5-6,9,12-14,16-17H2,1-3H3,(H,33,39)/t19-/m0/s1.

What are the key properties of 5-[[(3S)-3-(hydroxymethyl)piperidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

5-[[(3S)-3-(hydroxymethyl)piperidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 560.62 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3S)-3-(hydroxymethyl)piperidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 170948676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).