N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide

C28H37F3N4O3SSi — CID 174107622

About N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide

N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 174107622) has the molecular formula C28H37F3N4O3SSi and a molecular weight of 594.78 g/mol. Its IUPAC name is N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide
• PubChem CID: 174107622
• Molecular Formula: C28H37F3N4O3SSi
• Molecular Weight: 594.78 g/mol
• Exact Mass: 594.23
• IUPAC Name: N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide
• SMILES: CN(c1ccccc1CNc1cc(Nc2ccc(CO[Si](C)(C)C(C)(C)C)cc2)ncc1C(F)(F)F)S(C)(=O)=O
• InChI: InChI=1S/C28H37F3N4O3SSi/c1-27(2,3)40(6,7)38-19-20-12-14-22(15-13-20)34-26-16-24(23(18-33-26)28(29,30)31)32-17-21-10-8-9-11-25(21)35(4)39(5,36)37/h8-16,18H,17,19H2,1-7H3,(H2,32,33,34)
• InChIKey: DASZOMDCPHVQTB-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.78
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide (CID 174107622) is N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide is CN(c1ccccc1CNc1cc(Nc2ccc(CO[Si](C)(C)C(C)(C)C)cc2)ncc1C(F)(F)F)S(C)(=O)=O.

What is the InChIKey of N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide?

The InChIKey is DASZOMDCPHVQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N4O3SSi/c1-27(2,3)40(6,7)38-19-20-12-14-22(15-13-20)34-26-16-24(23(18-33-26)28(29,30)31)32-17-21-10-8-9-11-25(21)35(4)39(5,36)37/h8-16,18H,17,19H2,1-7H3,(H2,32,33,34).

What are the key properties of N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide?

N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 594.78 g/mol, XLogP of 7.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 174107622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).