[1-[4-[[4-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]azetidin-3-yl]methylcarbamic acid

C28H29ClF3N7O5 — CID 90333875

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

[1-[4-[[4-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]azetidin-3-yl]methylcarbamic acid (PubChem CID 90333875) has the molecular formula C28H29ClF3N7O5 and a molecular weight of 636.03 g/mol. Its IUPAC name is [1-[4-[[4-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]azetidin-3-yl]methylcarbamic acid.

Molecular Properties

• Compound Name: [1-[4-[[4-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]azetidin-3-yl]methylcarbamic acid
• PubChem CID: 90333875
• Molecular Formula: C28H29ClF3N7O5
• Molecular Weight: 636.03 g/mol
• Exact Mass: 635.19
• IUPAC Name: [1-[4-[[4-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]azetidin-3-yl]methylcarbamic acid
• SMILES: C=C(CCl)COc1ccc(CNc2nc(Nc3ccc(C(=O)N4CC(CNC(=O)O)C4)cc3)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C28H29ClF3N7O5/c1-17(10-29)15-43-22-8-2-18(3-9-22)11-33-24-36-25(38-26(37-24)44-16-28(30,31)32)35-21-6-4-20(5-7-21)23(40)39-13-19(14-39)12-34-27(41)42/h2-9,19,34H,1,10-16H2,(H,41,42)(H2,33,35,36,37,38)
• InChIKey: RSIDULUGEVYPMO-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 150.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.03
LogP ≤ 5	4.68
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 [1-[4-[[4-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]azetidin-3-yl]methylcarbamic acid?

The IUPAC name of [1-[4-[[4-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]azetidin-3-yl]methylcarbamic acid (CID 90333875) is [1-[4-[[4-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]azetidin-3-yl]methylcarbamic acid.

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

The canonical SMILES for [1-[4-[[4-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]azetidin-3-yl]methylcarbamic acid is C=C(CCl)COc1ccc(CNc2nc(Nc3ccc(C(=O)N4CC(CNC(=O)O)C4)cc3)nc(OCC(F)(F)F)n2)cc1.

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

The InChIKey is RSIDULUGEVYPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N7O5/c1-17(10-29)15-43-22-8-2-18(3-9-22)11-33-24-36-25(38-26(37-24)44-16-28(30,31)32)35-21-6-4-20(5-7-21)23(40)39-13-19(14-39)12-34-27(41)42/h2-9,19,34H,1,10-16H2,(H,41,42)(H2,33,35,36,37,38).

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

[1-[4-[[4-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]azetidin-3-yl]methylcarbamic acid has a molecular weight of 636.03 g/mol, XLogP of 4.68, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[4-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]azetidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 90333875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).