5-[[2-[(2R,5S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

C21H20F4N4O3 — CID 164753556

About 5-[[2-[(2R,5S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

5-[[2-[(2R,5S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 164753556) has the molecular formula C21H20F4N4O3 and a molecular weight of 452.41 g/mol. Its IUPAC name is 5-[[2-[(2R,5S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-[(2R,5S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
• PubChem CID: 164753556
• Molecular Formula: C21H20F4N4O3
• Molecular Weight: 452.41 g/mol
• Exact Mass: 452.15
• IUPAC Name: 5-[[2-[(2R,5S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
• SMILES: C[C@H]1CC[C@H](c2ccc(F)c(C(F)(F)F)c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1
• InChI: InChI=1S/C21H20F4N4O3/c1-11-2-5-17(12-3-4-16(22)15(7-12)21(23,24)25)29(10-11)20(32)19(31)28-14-6-13(18(26)30)8-27-9-14/h3-4,6-9,11,17H,2,5,10H2,1H3,(H2,26,30)(H,28,31)/t11-,17+/m0/s1
• InChIKey: IYMHZIROKOCGCD-APPDUMDISA-N
• XLogP: 3.28
• TPSA: 105.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.41
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2R,5S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?

The IUPAC name of 5-[[2-[(2R,5S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 164753556) is 5-[[2-[(2R,5S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

What is the SMILES notation for 5-[[2-[(2R,5S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?

The canonical SMILES for 5-[[2-[(2R,5S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is C[C@H]1CC[C@H](c2ccc(F)c(C(F)(F)F)c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.

What is the InChIKey of 5-[[2-[(2R,5S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?

The InChIKey is IYMHZIROKOCGCD-APPDUMDISA-N. The full InChI is InChI=1S/C21H20F4N4O3/c1-11-2-5-17(12-3-4-16(22)15(7-12)21(23,24)25)29(10-11)20(32)19(31)28-14-6-13(18(26)30)8-27-9-14/h3-4,6-9,11,17H,2,5,10H2,1H3,(H2,26,30)(H,28,31)/t11-,17+/m0/s1.

What are the key properties of 5-[[2-[(2R,5S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?

5-[[2-[(2R,5S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 452.41 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(2R,5S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 164753556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).