tert-butyl 2-[2-[[3-(2,2-difluoroethylamino)-5-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate

C34H41F3N2O5 — CID 121347533

About tert-butyl 2-[2-[[3-(2,2-difluoroethylamino)-5-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate

tert-butyl 2-[2-[[3-(2,2-difluoroethylamino)-5-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate (PubChem CID 121347533) has the molecular formula C34H41F3N2O5 and a molecular weight of 614.71 g/mol. Its IUPAC name is tert-butyl 2-[2-[[3-(2,2-difluoroethylamino)-5-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[3-(2,2-difluoroethylamino)-5-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate
• PubChem CID: 121347533
• Molecular Formula: C34H41F3N2O5
• Molecular Weight: 614.71 g/mol
• Exact Mass: 614.30
• IUPAC Name: tert-butyl 2-[2-[[3-(2,2-difluoroethylamino)-5-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate
• SMILES: CC(NC(=O)OC(C)(C)C)c1cccc(-c2cc(COc3ccccc3CC(=O)OC(C)(C)C)cc(NCC(F)F)c2)c1F
• InChI: InChI=1S/C34H41F3N2O5/c1-21(39-32(41)44-34(5,6)7)26-12-10-13-27(31(26)37)24-15-22(16-25(17-24)38-19-29(35)36)20-42-28-14-9-8-11-23(28)18-30(40)43-33(2,3)4/h8-17,21,29,38H,18-20H2,1-7H3,(H,39,41)
• InChIKey: CONWUZXLPIZEOW-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.71
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[3-(2,2-difluoroethylamino)-5-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate?

The IUPAC name of tert-butyl 2-[2-[[3-(2,2-difluoroethylamino)-5-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate (CID 121347533) is tert-butyl 2-[2-[[3-(2,2-difluoroethylamino)-5-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate.

What is the SMILES notation for tert-butyl 2-[2-[[3-(2,2-difluoroethylamino)-5-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate?

The canonical SMILES for tert-butyl 2-[2-[[3-(2,2-difluoroethylamino)-5-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate is CC(NC(=O)OC(C)(C)C)c1cccc(-c2cc(COc3ccccc3CC(=O)OC(C)(C)C)cc(NCC(F)F)c2)c1F.

What is the InChIKey of tert-butyl 2-[2-[[3-(2,2-difluoroethylamino)-5-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate?

The InChIKey is CONWUZXLPIZEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N2O5/c1-21(39-32(41)44-34(5,6)7)26-12-10-13-27(31(26)37)24-15-22(16-25(17-24)38-19-29(35)36)20-42-28-14-9-8-11-23(28)18-30(40)43-33(2,3)4/h8-17,21,29,38H,18-20H2,1-7H3,(H,39,41).

What are the key properties of tert-butyl 2-[2-[[3-(2,2-difluoroethylamino)-5-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate?

tert-butyl 2-[2-[[3-(2,2-difluoroethylamino)-5-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate has a molecular weight of 614.71 g/mol, XLogP of 8.22, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[3-(2,2-difluoroethylamino)-5-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate is sourced from PubChem (CID 121347533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).