tert-butyl N-[[2-[6-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C36H50F3N5O5 — CID 131981215

About tert-butyl N-[[2-[6-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[[2-[6-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 131981215) has the molecular formula C36H50F3N5O5 and a molecular weight of 689.82 g/mol. Its IUPAC name is tert-butyl N-[[2-[6-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[6-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 131981215
• Molecular Formula: C36H50F3N5O5
• Molecular Weight: 689.82 g/mol
• Exact Mass: 689.38
• IUPAC Name: tert-butyl N-[[2-[6-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• SMILES: CC(C)=CCC/C(C)=C/COc1ccc(C2=CCN=C(C3CCCN3C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)N2)cc1C(F)(F)F
• InChI: InChI=1S/C36H50F3N5O5/c1-23(2)12-10-13-24(3)18-21-47-29-16-15-25(22-26(29)36(37,38)39)27-17-19-40-30(41-27)28-14-11-20-44(28)31(42-32(45)48-34(4,5)6)43-33(46)49-35(7,8)9/h12,15-18,22,28H,10-11,13-14,19-21H2,1-9H3,(H,40,41)(H,42,43,45,46)/b24-18+
• InChIKey: RLONBNFKBMYOKI-HKOYGPOVSA-N
• XLogP: 8.40
• TPSA: 113.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.82
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[6-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The IUPAC name of tert-butyl N-[[2-[6-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 131981215) is tert-butyl N-[[2-[6-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[2-[6-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The canonical SMILES for tert-butyl N-[[2-[6-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CC(C)=CCC/C(C)=C/COc1ccc(C2=CCN=C(C3CCCN3C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)N2)cc1C(F)(F)F.

What is the InChIKey of tert-butyl N-[[2-[6-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The InChIKey is RLONBNFKBMYOKI-HKOYGPOVSA-N. The full InChI is InChI=1S/C36H50F3N5O5/c1-23(2)12-10-13-24(3)18-21-47-29-16-15-25(22-26(29)36(37,38)39)27-17-19-40-30(41-27)28-14-11-20-44(28)31(42-32(45)48-34(4,5)6)43-33(46)49-35(7,8)9/h12,15-18,22,28H,10-11,13-14,19-21H2,1-9H3,(H,40,41)(H,42,43,45,46)/b24-18+.

What are the key properties of tert-butyl N-[[2-[6-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

tert-butyl N-[[2-[6-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 689.82 g/mol, XLogP of 8.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[6-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 131981215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).