tert-butyl-[3-[[4-[[4-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid

C33H41ClF3N7O5 — CID 118388962

About tert-butyl-[3-[[4-[[4-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid

tert-butyl-[3-[[4-[[4-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid (PubChem CID 118388962) has the molecular formula C33H41ClF3N7O5 and a molecular weight of 708.18 g/mol. Its IUPAC name is tert-butyl-[3-[[4-[[4-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[3-[[4-[[4-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid
• PubChem CID: 118388962
• Molecular Formula: C33H41ClF3N7O5
• Molecular Weight: 708.18 g/mol
• Exact Mass: 707.28
• IUPAC Name: tert-butyl-[3-[[4-[[4-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid
• SMILES: C=C(CCl)COc1ccc(CNc2nc(Nc3ccc(C(=O)NCC(C)(C)CN(C(=O)O)C(C)(C)C)cc3)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C33H41ClF3N7O5/c1-21(15-34)17-48-25-13-7-22(8-14-25)16-38-27-41-28(43-29(42-27)49-20-33(35,36)37)40-24-11-9-23(10-12-24)26(45)39-18-32(5,6)19-44(30(46)47)31(2,3)4/h7-14H,1,15-20H2,2-6H3,(H,39,45)(H,46,47)(H2,38,40,41,42,43)
• InChIKey: GSQPELNVJCQPPK-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 150.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.18
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[[4-[[4-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid?

The IUPAC name of tert-butyl-[3-[[4-[[4-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid (CID 118388962) is tert-butyl-[3-[[4-[[4-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid.

What is the SMILES notation for tert-butyl-[3-[[4-[[4-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid?

The canonical SMILES for tert-butyl-[3-[[4-[[4-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid is C=C(CCl)COc1ccc(CNc2nc(Nc3ccc(C(=O)NCC(C)(C)CN(C(=O)O)C(C)(C)C)cc3)nc(OCC(F)(F)F)n2)cc1.

What is the InChIKey of tert-butyl-[3-[[4-[[4-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid?

The InChIKey is GSQPELNVJCQPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClF3N7O5/c1-21(15-34)17-48-25-13-7-22(8-14-25)16-38-27-41-28(43-29(42-27)49-20-33(35,36)37)40-24-11-9-23(10-12-24)26(45)39-18-32(5,6)19-44(30(46)47)31(2,3)4/h7-14H,1,15-20H2,2-6H3,(H,39,45)(H,46,47)(H2,38,40,41,42,43).

What are the key properties of tert-butyl-[3-[[4-[[4-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid?

tert-butyl-[3-[[4-[[4-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 708.18 g/mol, XLogP of 6.88, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-[[4-[[4-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 118388962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).