tert-butyl N-[6-(2,2-dimethylpent-4-enoyl)-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate

C33H36F6N4O5 — CID 169136946

About tert-butyl N-[6-(2,2-dimethylpent-4-enoyl)-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate

tert-butyl N-[6-(2,2-dimethylpent-4-enoyl)-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate (PubChem CID 169136946) has the molecular formula C33H36F6N4O5 and a molecular weight of 682.66 g/mol. Its IUPAC name is tert-butyl N-[6-(2,2-dimethylpent-4-enoyl)-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-(2,2-dimethylpent-4-enoyl)-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate
• PubChem CID: 169136946
• Molecular Formula: C33H36F6N4O5
• Molecular Weight: 682.66 g/mol
• Exact Mass: 682.26
• IUPAC Name: tert-butyl N-[6-(2,2-dimethylpent-4-enoyl)-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate
• SMILES: C=CCC[C@@](OCc1ccccc1)(c1nnc(-c2nc(C(=O)C(C)(C)CC=C)c(C(F)(F)F)cc2NC(=O)OC(C)(C)C)o1)C(F)(F)F
• InChI: InChI=1S/C33H36F6N4O5/c1-8-10-17-31(33(37,38)39,46-19-20-14-12-11-13-15-20)27-43-42-26(47-27)24-22(40-28(45)48-29(3,4)5)18-21(32(34,35)36)23(41-24)25(44)30(6,7)16-9-2/h8-9,11-15,18H,1-2,10,16-17,19H2,3-7H3,(H,40,45)/t31-/m1/s1
• InChIKey: MVXOLVKKHPMGNK-WJOKGBTCSA-N
• XLogP: 9.22
• TPSA: 116.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.66
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2,2-dimethylpent-4-enoyl)-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[6-(2,2-dimethylpent-4-enoyl)-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate (CID 169136946) is tert-butyl N-[6-(2,2-dimethylpent-4-enoyl)-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate.

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

The canonical SMILES for tert-butyl N-[6-(2,2-dimethylpent-4-enoyl)-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate is C=CCC[C@@](OCc1ccccc1)(c1nnc(-c2nc(C(=O)C(C)(C)CC=C)c(C(F)(F)F)cc2NC(=O)OC(C)(C)C)o1)C(F)(F)F.

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

The InChIKey is MVXOLVKKHPMGNK-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H36F6N4O5/c1-8-10-17-31(33(37,38)39,46-19-20-14-12-11-13-15-20)27-43-42-26(47-27)24-22(40-28(45)48-29(3,4)5)18-21(32(34,35)36)23(41-24)25(44)30(6,7)16-9-2/h8-9,11-15,18H,1-2,10,16-17,19H2,3-7H3,(H,40,45)/t31-/m1/s1.

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

tert-butyl N-[6-(2,2-dimethylpent-4-enoyl)-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate has a molecular weight of 682.66 g/mol, XLogP of 9.22, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-(2,2-dimethylpent-4-enoyl)-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate is sourced from PubChem (CID 169136946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).