tert-butyl N-[6-[1-(3-tert-butylphenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-(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

C46H54F6N4O7 — CID 166966959

About tert-butyl N-[6-[1-(3-tert-butylphenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-(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-(3-tert-butylphenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-(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 166966959) has the molecular formula C46H54F6N4O7 and a molecular weight of 888.95 g/mol. Its IUPAC name is tert-butyl N-[6-[1-(3-tert-butylphenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-(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-(3-tert-butylphenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-(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: 166966959
• Molecular Formula: C46H54F6N4O7
• Molecular Weight: 888.95 g/mol
• Exact Mass: 888.39
• IUPAC Name: tert-butyl N-[6-[1-(3-tert-butylphenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-(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=CCCC(OCc1ccccc1)(c1nnc(-c2nc(OC(CC=C)Cc3cccc(C(C)(C)C)c3)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/C46H54F6N4O7/c1-12-14-24-44(46(50,51)52,59-28-29-20-16-15-17-21-29)38-55-54-37(61-38)35-34(56(39(57)62-42(6,7)8)40(58)63-43(9,10)11)27-33(45(47,48)49)36(53-35)60-32(19-13-2)26-30-22-18-23-31(25-30)41(3,4)5/h12-13,15-18,20-23,25,27,32H,1-2,14,19,24,26,28H2,3-11H3
• InChIKey: ZRHGESMNZOBOIV-UHFFFAOYSA-N
• XLogP: 12.63
• TPSA: 126.11 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.95
LogP ≤ 5	12.63
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-(3-tert-butylphenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-(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-(3-tert-butylphenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-(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 166966959) is tert-butyl N-[6-[1-(3-tert-butylphenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-(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-(3-tert-butylphenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-(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-(3-tert-butylphenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-(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=CCCC(OCc1ccccc1)(c1nnc(-c2nc(OC(CC=C)Cc3cccc(C(C)(C)C)c3)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-(3-tert-butylphenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-(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 ZRHGESMNZOBOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54F6N4O7/c1-12-14-24-44(46(50,51)52,59-28-29-20-16-15-17-21-29)38-55-54-37(61-38)35-34(56(39(57)62-42(6,7)8)40(58)63-43(9,10)11)27-33(45(47,48)49)36(53-35)60-32(19-13-2)26-30-22-18-23-31(25-30)41(3,4)5/h12-13,15-18,20-23,25,27,32H,1-2,14,19,24,26,28H2,3-11H3.

What are the key properties of tert-butyl N-[6-[1-(3-tert-butylphenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-(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-(3-tert-butylphenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-(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 888.95 g/mol, XLogP of 12.63, 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-(3-tert-butylphenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-(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 166966959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).