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

C25H25F6N3O4 — CID 139313754

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

N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide (PubChem CID 139313754) has the molecular formula C25H25F6N3O4 and a molecular weight of 545.48 g/mol. Its IUPAC name is N-[[(2S)-4-(5-methoxy-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-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide
• PubChem CID: 139313754
• Molecular Formula: C25H25F6N3O4
• Molecular Weight: 545.48 g/mol
• Exact Mass: 545.17
• IUPAC Name: N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide
• SMILES: COc1ccc(C2=C(CNC(C)=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
• InChI: InChI=1S/C25H25F6N3O4/c1-15(35)32-14-20-19(21-9-8-18(37-2)13-33-21)12-23(25(29,30)31,34-22(20)36)16-4-6-17(7-5-16)38-11-3-10-24(26,27)28/h4-9,13H,3,10-12,14H2,1-2H3,(H,32,35)(H,34,36)/t23-/m0/s1
• InChIKey: PVAMMTGMNWGCSB-QHCPKHFHSA-N
• XLogP: 4.68
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.48
LogP ≤ 5	4.68
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-methoxy-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-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide (CID 139313754) is N-[[(2S)-4-(5-methoxy-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-methoxy-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-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide is COc1ccc(C2=C(CNC(C)=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1.

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

The InChIKey is PVAMMTGMNWGCSB-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25F6N3O4/c1-15(35)32-14-20-19(21-9-8-18(37-2)13-33-21)12-23(25(29,30)31,34-22(20)36)16-4-6-17(7-5-16)38-11-3-10-24(26,27)28/h4-9,13H,3,10-12,14H2,1-2H3,(H,32,35)(H,34,36)/t23-/m0/s1.

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

N-[[(2S)-4-(5-methoxy-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 545.48 g/mol, XLogP of 4.68, 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-methoxy-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 139313754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).