N-[(2S)-1-oxo-3-pyridin-2-yl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]methanesulfonamide

C24H30F3N3O5S2 — CID 59447235

About N-[(2S)-1-oxo-3-pyridin-2-yl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]methanesulfonamide

N-[(2S)-1-oxo-3-pyridin-2-yl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]methanesulfonamide (PubChem CID 59447235) has the molecular formula C24H30F3N3O5S2 and a molecular weight of 561.65 g/mol. Its IUPAC name is N-[(2S)-1-oxo-3-pyridin-2-yl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-1-oxo-3-pyridin-2-yl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]methanesulfonamide
• PubChem CID: 59447235
• Molecular Formula: C24H30F3N3O5S2
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.16
• IUPAC Name: N-[(2S)-1-oxo-3-pyridin-2-yl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]methanesulfonamide
• SMILES: CC(C)(C1CCN(C(=O)[C@H](Cc2ccccn2)NS(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H30F3N3O5S2/c1-23(2,37(34,35)20-9-6-7-18(15-20)24(25,26)27)17-10-13-30(14-11-17)22(31)21(29-36(3,32)33)16-19-8-4-5-12-28-19/h4-9,12,15,17,21,29H,10-11,13-14,16H2,1-3H3/t21-/m0/s1
• InChIKey: JDHDRNUIMPHOEZ-NRFANRHFSA-N
• XLogP: 3.05
• TPSA: 113.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-3-pyridin-2-yl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]methanesulfonamide?

The IUPAC name of N-[(2S)-1-oxo-3-pyridin-2-yl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]methanesulfonamide (CID 59447235) is N-[(2S)-1-oxo-3-pyridin-2-yl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]methanesulfonamide.

What is the SMILES notation for N-[(2S)-1-oxo-3-pyridin-2-yl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]methanesulfonamide?

The canonical SMILES for N-[(2S)-1-oxo-3-pyridin-2-yl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]methanesulfonamide is CC(C)(C1CCN(C(=O)[C@H](Cc2ccccn2)NS(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[(2S)-1-oxo-3-pyridin-2-yl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]methanesulfonamide?

The InChIKey is JDHDRNUIMPHOEZ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30F3N3O5S2/c1-23(2,37(34,35)20-9-6-7-18(15-20)24(25,26)27)17-10-13-30(14-11-17)22(31)21(29-36(3,32)33)16-19-8-4-5-12-28-19/h4-9,12,15,17,21,29H,10-11,13-14,16H2,1-3H3/t21-/m0/s1.

What are the key properties of N-[(2S)-1-oxo-3-pyridin-2-yl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]methanesulfonamide?

N-[(2S)-1-oxo-3-pyridin-2-yl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]methanesulfonamide has a molecular weight of 561.65 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-oxo-3-pyridin-2-yl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]methanesulfonamide is sourced from PubChem (CID 59447235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).