N-(6-amino-5-methyl-3-pyridinyl)-2-[(4S,5R)-2-(4-fluorophenyl)-5-methyl-4-(trifluoromethoxy)piperidin-1-yl]-2-oxoacetamide

C21H22F4N4O3 — CID 167033524

About N-(6-amino-5-methyl-3-pyridinyl)-2-[(4S,5R)-2-(4-fluorophenyl)-5-methyl-4-(trifluoromethoxy)piperidin-1-yl]-2-oxoacetamide

N-(6-amino-5-methyl-3-pyridinyl)-2-[(4S,5R)-2-(4-fluorophenyl)-5-methyl-4-(trifluoromethoxy)piperidin-1-yl]-2-oxoacetamide (PubChem CID 167033524) has the molecular formula C21H22F4N4O3 and a molecular weight of 454.42 g/mol. Its IUPAC name is N-(6-amino-5-methyl-3-pyridinyl)-2-[(4S,5R)-2-(4-fluorophenyl)-5-methyl-4-(trifluoromethoxy)piperidin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-(6-amino-5-methyl-3-pyridinyl)-2-[(4S,5R)-2-(4-fluorophenyl)-5-methyl-4-(trifluoromethoxy)piperidin-1-yl]-2-oxoacetamide
• PubChem CID: 167033524
• Molecular Formula: C21H22F4N4O3
• Molecular Weight: 454.42 g/mol
• Exact Mass: 454.16
• IUPAC Name: N-(6-amino-5-methyl-3-pyridinyl)-2-[(4S,5R)-2-(4-fluorophenyl)-5-methyl-4-(trifluoromethoxy)piperidin-1-yl]-2-oxoacetamide
• SMILES: Cc1cc(NC(=O)C(=O)N2C[C@@H](C)[C@@H](OC(F)(F)F)CC2c2ccc(F)cc2)cnc1N
• InChI: InChI=1S/C21H22F4N4O3/c1-11-7-15(9-27-18(11)26)28-19(30)20(31)29-10-12(2)17(32-21(23,24)25)8-16(29)13-3-5-14(22)6-4-13/h3-7,9,12,16-17H,8,10H2,1-2H3,(H2,26,27)(H,28,30)/t12-,16?,17+/m1/s1
• InChIKey: KEWBUOGOOJMMMP-PWBPUHETSA-N
• XLogP: 3.56
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.42
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-5-methyl-3-pyridinyl)-2-[(4S,5R)-2-(4-fluorophenyl)-5-methyl-4-(trifluoromethoxy)piperidin-1-yl]-2-oxoacetamide?

The IUPAC name of N-(6-amino-5-methyl-3-pyridinyl)-2-[(4S,5R)-2-(4-fluorophenyl)-5-methyl-4-(trifluoromethoxy)piperidin-1-yl]-2-oxoacetamide (CID 167033524) is N-(6-amino-5-methyl-3-pyridinyl)-2-[(4S,5R)-2-(4-fluorophenyl)-5-methyl-4-(trifluoromethoxy)piperidin-1-yl]-2-oxoacetamide.

What is the SMILES notation for N-(6-amino-5-methyl-3-pyridinyl)-2-[(4S,5R)-2-(4-fluorophenyl)-5-methyl-4-(trifluoromethoxy)piperidin-1-yl]-2-oxoacetamide?

The canonical SMILES for N-(6-amino-5-methyl-3-pyridinyl)-2-[(4S,5R)-2-(4-fluorophenyl)-5-methyl-4-(trifluoromethoxy)piperidin-1-yl]-2-oxoacetamide is Cc1cc(NC(=O)C(=O)N2C[C@@H](C)[C@@H](OC(F)(F)F)CC2c2ccc(F)cc2)cnc1N.

What is the InChIKey of N-(6-amino-5-methyl-3-pyridinyl)-2-[(4S,5R)-2-(4-fluorophenyl)-5-methyl-4-(trifluoromethoxy)piperidin-1-yl]-2-oxoacetamide?

The InChIKey is KEWBUOGOOJMMMP-PWBPUHETSA-N. The full InChI is InChI=1S/C21H22F4N4O3/c1-11-7-15(9-27-18(11)26)28-19(30)20(31)29-10-12(2)17(32-21(23,24)25)8-16(29)13-3-5-14(22)6-4-13/h3-7,9,12,16-17H,8,10H2,1-2H3,(H2,26,27)(H,28,30)/t12-,16?,17+/m1/s1.

What are the key properties of N-(6-amino-5-methyl-3-pyridinyl)-2-[(4S,5R)-2-(4-fluorophenyl)-5-methyl-4-(trifluoromethoxy)piperidin-1-yl]-2-oxoacetamide?

N-(6-amino-5-methyl-3-pyridinyl)-2-[(4S,5R)-2-(4-fluorophenyl)-5-methyl-4-(trifluoromethoxy)piperidin-1-yl]-2-oxoacetamide has a molecular weight of 454.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-5-methyl-3-pyridinyl)-2-[(4S,5R)-2-(4-fluorophenyl)-5-methyl-4-(trifluoromethoxy)piperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 167033524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).