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

C26H28F6N4O4S — CID 139313431

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

2-methylimino-N-[[(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]ethanesulfonamide (PubChem CID 139313431) has the molecular formula C26H28F6N4O4S and a molecular weight of 606.59 g/mol. Its IUPAC name is 2-methylimino-N-[[(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]ethanesulfonamide.

Molecular Properties

• Compound Name: 2-methylimino-N-[[(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]ethanesulfonamide
• PubChem CID: 139313431
• Molecular Formula: C26H28F6N4O4S
• Molecular Weight: 606.59 g/mol
• Exact Mass: 606.17
• IUPAC Name: 2-methylimino-N-[[(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]ethanesulfonamide
• SMILES: C/N=C/CS(=O)(=O)NCC1=C(c2ccc(C)cn2)C[C@](c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O
• InChI: InChI=1S/C26H28F6N4O4S/c1-17-4-9-22(34-15-17)20-14-24(26(30,31)32,36-23(37)21(20)16-35-41(38,39)13-11-33-2)18-5-7-19(8-6-18)40-12-3-10-25(27,28)29/h4-9,11,15,35H,3,10,12-14,16H2,1-2H3,(H,36,37)/b33-11+/t24-/m0/s1
• InChIKey: ZXYZKODHTVZXAE-IKCMYDBVSA-N
• XLogP: 4.46
• TPSA: 109.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.59
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-methylimino-N-[[(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]ethanesulfonamide (CID 139313431) is 2-methylimino-N-[[(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]ethanesulfonamide.

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

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

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

The InChIKey is ZXYZKODHTVZXAE-IKCMYDBVSA-N. The full InChI is InChI=1S/C26H28F6N4O4S/c1-17-4-9-22(34-15-17)20-14-24(26(30,31)32,36-23(37)21(20)16-35-41(38,39)13-11-33-2)18-5-7-19(8-6-18)40-12-3-10-25(27,28)29/h4-9,11,15,35H,3,10,12-14,16H2,1-2H3,(H,36,37)/b33-11+/t24-/m0/s1.

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

2-methylimino-N-[[(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]ethanesulfonamide has a molecular weight of 606.59 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylimino-N-[[(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]ethanesulfonamide is sourced from PubChem (CID 139313431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).