tert-butyl N-[6-[1-(4-fluorophenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C42H45F7N4O7 — CID 162772825

About tert-butyl N-[6-[1-(4-fluorophenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-[1-(4-fluorophenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 162772825) has the molecular formula C42H45F7N4O7 and a molecular weight of 850.83 g/mol. Its IUPAC name is tert-butyl N-[6-[1-(4-fluorophenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[1-(4-fluorophenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 162772825
• Molecular Formula: C42H45F7N4O7
• Molecular Weight: 850.83 g/mol
• Exact Mass: 850.32
• IUPAC Name: tert-butyl N-[6-[1-(4-fluorophenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: C=CCC[C@@](OCc1ccccc1)(c1nnc(-c2nc(OC(CC=C)Cc3ccc(F)cc3)c(C(F)(F)F)cc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)o1)C(F)(F)F
• InChI: InChI=1S/C42H45F7N4O7/c1-9-11-22-40(42(47,48)49,56-25-27-16-13-12-14-17-27)35-52-51-34(58-35)32-31(53(36(54)59-38(3,4)5)37(55)60-39(6,7)8)24-30(41(44,45)46)33(50-32)57-29(15-10-2)23-26-18-20-28(43)21-19-26/h9-10,12-14,16-21,24,29H,1-2,11,15,22-23,25H2,3-8H3/t29?,40-/m1/s1
• InChIKey: LQXRMOURMLAPCE-IJWGSBTBSA-N
• XLogP: 11.47
• TPSA: 126.11 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.83
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[1-(4-fluorophenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[6-[1-(4-fluorophenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 162772825) is tert-butyl N-[6-[1-(4-fluorophenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[1-(4-fluorophenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[1-(4-fluorophenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C=CCC[C@@](OCc1ccccc1)(c1nnc(-c2nc(OC(CC=C)Cc3ccc(F)cc3)c(C(F)(F)F)cc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)o1)C(F)(F)F.

What is the InChIKey of tert-butyl N-[6-[1-(4-fluorophenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is LQXRMOURMLAPCE-IJWGSBTBSA-N. The full InChI is InChI=1S/C42H45F7N4O7/c1-9-11-22-40(42(47,48)49,56-25-27-16-13-12-14-17-27)35-52-51-34(58-35)32-31(53(36(54)59-38(3,4)5)37(55)60-39(6,7)8)24-30(41(44,45)46)33(50-32)57-29(15-10-2)23-26-18-20-28(43)21-19-26/h9-10,12-14,16-21,24,29H,1-2,11,15,22-23,25H2,3-8H3/t29?,40-/m1/s1.

What are the key properties of tert-butyl N-[6-[1-(4-fluorophenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[6-[1-(4-fluorophenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 850.83 g/mol, XLogP of 11.47, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[1-(4-fluorophenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 162772825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).