N-[[(2S)-4-(5-acetyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide

C26H25F6N3O4 — CID 139313755

About N-[[(2S)-4-(5-acetyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide

N-[[(2S)-4-(5-acetyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide (PubChem CID 139313755) has the molecular formula C26H25F6N3O4 and a molecular weight of 557.49 g/mol. Its IUPAC name is N-[[(2S)-4-(5-acetyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(2S)-4-(5-acetyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide
• PubChem CID: 139313755
• Molecular Formula: C26H25F6N3O4
• Molecular Weight: 557.49 g/mol
• Exact Mass: 557.17
• IUPAC Name: N-[[(2S)-4-(5-acetyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide
• SMILES: CC(=O)NCC1=C(c2ccc(C(C)=O)cn2)C[C@](c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O
• InChI: InChI=1S/C26H25F6N3O4/c1-15(36)17-4-9-22(34-13-17)20-12-24(26(30,31)32,35-23(38)21(20)14-33-16(2)37)18-5-7-19(8-6-18)39-11-3-10-25(27,28)29/h4-9,13H,3,10-12,14H2,1-2H3,(H,33,37)(H,35,38)/t24-/m0/s1
• InChIKey: ZGOJDFKBOYAYHA-DEOSSOPVSA-N
• XLogP: 4.87
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.49
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-(5-acetyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide?

The IUPAC name of N-[[(2S)-4-(5-acetyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide (CID 139313755) is N-[[(2S)-4-(5-acetyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[(2S)-4-(5-acetyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[(2S)-4-(5-acetyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide is CC(=O)NCC1=C(c2ccc(C(C)=O)cn2)C[C@](c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O.

What is the InChIKey of N-[[(2S)-4-(5-acetyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide?

The InChIKey is ZGOJDFKBOYAYHA-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25F6N3O4/c1-15(36)17-4-9-22(34-13-17)20-12-24(26(30,31)32,35-23(38)21(20)14-33-16(2)37)18-5-7-19(8-6-18)39-11-3-10-25(27,28)29/h4-9,13H,3,10-12,14H2,1-2H3,(H,33,37)(H,35,38)/t24-/m0/s1.

What are the key properties of N-[[(2S)-4-(5-acetyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide?

N-[[(2S)-4-(5-acetyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide has a molecular weight of 557.49 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-4-(5-acetyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide is sourced from PubChem (CID 139313755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).