tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazol-2-yl]-6-(1-phenylmethoxypent-4-en-2-yloxy)-5-(trifluoromethyl)-3-pyridinyl]carbamate

C42H49F3N4O8 — CID 162726600

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazol-2-yl]-6-(1-phenylmethoxypent-4-en-2-yloxy)-5-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESC=CCCC(OCc1ccccc1)c1nnc(-c2nc(OC(CC=C)COCc3ccccc3)c(C(F)(F)F)cc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)o1
InChIInChI=1S/C42H49F3N4O8/c1-9-11-23-33(53-26-29-21-16-13-17-22-29)36-47-48-37(55-36)34-32(49(38(50)56-40(3,4)5)39(51)57-41(6,7)8)24-31(42(43,44)45)35(46-34)54-30(18-10-2)27-52-25-28-19-14-12-15-20-28/h9-10,12-17,19-22,24,30,33H,1-2,11,18,23,25-27H2,3-8H3
InChIKeyROGVEHCPAOFNNQ-UHFFFAOYSA-N
MW794.87 g/mol
LogP10.59
Rot. Bonds17

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazol-2-yl]-6-(1-phenylmethoxypent-4-en-2-yloxy)-5-(trifluoromethyl)-3-pyridinyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazol-2-yl]-6-(1-phenylmethoxypent-4-en-2-yloxy)-5-(trifluoromethyl)-3-pyridinyl]carbamate (PubChem CID 162726600) has the molecular formula C42H49F3N4O8 and a molecular weight of 794.87 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazol-2-yl]-6-(1-phenylmethoxypent-4-en-2-yloxy)-5-(trifluoromethyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazol-2-yl]-6-(1-phenylmethoxypent-4-en-2-yloxy)-5-(trifluoromethyl)-3-pyridinyl]carbamate
PubChem CID162726600
Molecular FormulaC42H49F3N4O8
Molecular Weight794.87 g/mol
Exact Mass794.35
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazol-2-yl]-6-(1-phenylmethoxypent-4-en-2-yloxy)-5-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESC=CCCC(OCc1ccccc1)c1nnc(-c2nc(OC(CC=C)COCc3ccccc3)c(C(F)(F)F)cc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)o1
InChIInChI=1S/C42H49F3N4O8/c1-9-11-23-33(53-26-29-21-16-13-17-22-29)36-47-48-37(55-36)34-32(49(38(50)56-40(3,4)5)39(51)57-41(6,7)8)24-31(42(43,44)45)35(46-34)54-30(18-10-2)27-52-25-28-19-14-12-15-20-28/h9-10,12-17,19-22,24,30,33H,1-2,11,18,23,25-27H2,3-8H3
InChIKeyROGVEHCPAOFNNQ-UHFFFAOYSA-N
XLogP10.59
TPSA135.34 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.87
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazol-2-yl]-6-(1-phenylmethoxypent-4-en-2-yloxy)-5-(trifluoromethyl)-3-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazol-2-yl]-6-(1-phenylmethoxypent-4-en-2-yloxy)-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazol-2-yl]-6-(1-phenylmethoxypent-4-en-2-yloxy)-5-(trifluoromethyl)-3-pyridinyl]carbamate (CID 162726600) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazol-2-yl]-6-(1-phenylmethoxypent-4-en-2-yloxy)-5-(trifluoromethyl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazol-2-yl]-6-(1-phenylmethoxypent-4-en-2-yloxy)-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazol-2-yl]-6-(1-phenylmethoxypent-4-en-2-yloxy)-5-(trifluoromethyl)-3-pyridinyl]carbamate is C=CCCC(OCc1ccccc1)c1nnc(-c2nc(OC(CC=C)COCc3ccccc3)c(C(F)(F)F)cc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazol-2-yl]-6-(1-phenylmethoxypent-4-en-2-yloxy)-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The InChIKey is ROGVEHCPAOFNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49F3N4O8/c1-9-11-23-33(53-26-29-21-16-13-17-22-29)36-47-48-37(55-36)34-32(49(38(50)56-40(3,4)5)39(51)57-41(6,7)8)24-31(42(43,44)45)35(46-34)54-30(18-10-2)27-52-25-28-19-14-12-15-20-28/h9-10,12-17,19-22,24,30,33H,1-2,11,18,23,25-27H2,3-8H3.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazol-2-yl]-6-(1-phenylmethoxypent-4-en-2-yloxy)-5-(trifluoromethyl)-3-pyridinyl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazol-2-yl]-6-(1-phenylmethoxypent-4-en-2-yloxy)-5-(trifluoromethyl)-3-pyridinyl]carbamate has a molecular weight of 794.87 g/mol, XLogP of 10.59, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[5-(1-phenylmethoxypent-4-enyl)-1,3,4-oxadiazol-2-yl]-6-(1-phenylmethoxypent-4-en-2-yloxy)-5-(trifluoromethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 162726600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).