[2-[5-[2-[2-[[2-[1,1-difluoro-2-[[3,3,5-trimethyl-5-(prop-2-enoyloxymethoxycarbonylamino)cyclohexyl]carbamoyloxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]acetyl]oxymethyl prop-2-enoate

C39H52F10N2O15 — CID 157245473

IUPAC[2-[5-[2-[2-[[2-[1,1-difluoro-2-[[3,3,5-trimethyl-5-(prop-2-enoyloxymethoxycarbonylamino)cyclohexyl]carbamoyloxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]acetyl]oxymethyl prop-2-enoate
SMILESC=CC(=O)OCOC(=O)CC1(C)CC(CC(=O)OCC(F)(F)OC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COC(=O)NC2CC(C)(C)CC(C)(NC(=O)OCOC(=O)C=C)C2)CC(C)(C)C1
InChIInChI=1S/C39H52F10N2O15/c1-9-25(52)60-21-62-28(55)16-33(7)13-23(12-31(3,4)17-33)11-27(54)58-19-36(42,43)65-39(48,49)66-38(46,47)37(44,45)64-35(40,41)20-59-29(56)50-24-14-32(5,6)18-34(8,15-24)51-30(57)63-22-61-26(53)10-2/h9-10,23-24H,1-2,11-22H2,3-8H3,(H,50,56)(H,51,57)
InChIKeyAVSAFMHCTLDKTP-UHFFFAOYSA-N
MW978.82 g/mol
LogP7.82
Rot. Bonds23

About [2-[5-[2-[2-[[2-[1,1-difluoro-2-[[3,3,5-trimethyl-5-(prop-2-enoyloxymethoxycarbonylamino)cyclohexyl]carbamoyloxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]acetyl]oxymethyl prop-2-enoate

[2-[5-[2-[2-[[2-[1,1-difluoro-2-[[3,3,5-trimethyl-5-(prop-2-enoyloxymethoxycarbonylamino)cyclohexyl]carbamoyloxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]acetyl]oxymethyl prop-2-enoate (PubChem CID 157245473) has the molecular formula C39H52F10N2O15 and a molecular weight of 978.82 g/mol. Its IUPAC name is [2-[5-[2-[2-[[2-[1,1-difluoro-2-[[3,3,5-trimethyl-5-(prop-2-enoyloxymethoxycarbonylamino)cyclohexyl]carbamoyloxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]acetyl]oxymethyl prop-2-enoate.

Molecular Properties

Compound Name[2-[5-[2-[2-[[2-[1,1-difluoro-2-[[3,3,5-trimethyl-5-(prop-2-enoyloxymethoxycarbonylamino)cyclohexyl]carbamoyloxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]acetyl]oxymethyl prop-2-enoate
PubChem CID157245473
Molecular FormulaC39H52F10N2O15
Molecular Weight978.82 g/mol
Exact Mass978.32
IUPAC Name[2-[5-[2-[2-[[2-[1,1-difluoro-2-[[3,3,5-trimethyl-5-(prop-2-enoyloxymethoxycarbonylamino)cyclohexyl]carbamoyloxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]acetyl]oxymethyl prop-2-enoate
SMILESC=CC(=O)OCOC(=O)CC1(C)CC(CC(=O)OCC(F)(F)OC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COC(=O)NC2CC(C)(C)CC(C)(NC(=O)OCOC(=O)C=C)C2)CC(C)(C)C1
InChIInChI=1S/C39H52F10N2O15/c1-9-25(52)60-21-62-28(55)16-33(7)13-23(12-31(3,4)17-33)11-27(54)58-19-36(42,43)65-39(48,49)66-38(46,47)37(44,45)64-35(40,41)20-59-29(56)50-24-14-32(5,6)18-34(8,15-24)51-30(57)63-22-61-26(53)10-2/h9-10,23-24H,1-2,11-22H2,3-8H3,(H,50,56)(H,51,57)
InChIKeyAVSAFMHCTLDKTP-UHFFFAOYSA-N
XLogP7.82
TPSA209.55 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.82
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [2-[5-[2-[2-[[2-[1,1-difluoro-2-[[3,3,5-trimethyl-5-(prop-2-enoyloxymethoxycarbonylamino)cyclohexyl]carbamoyloxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]acetyl]oxymethyl prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[2-[2-[[2-[1,1-difluoro-2-[[3,3,5-trimethyl-5-(prop-2-enoyloxymethoxycarbonylamino)cyclohexyl]carbamoyloxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]acetyl]oxymethyl prop-2-enoate?
The IUPAC name of [2-[5-[2-[2-[[2-[1,1-difluoro-2-[[3,3,5-trimethyl-5-(prop-2-enoyloxymethoxycarbonylamino)cyclohexyl]carbamoyloxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]acetyl]oxymethyl prop-2-enoate (CID 157245473) is [2-[5-[2-[2-[[2-[1,1-difluoro-2-[[3,3,5-trimethyl-5-(prop-2-enoyloxymethoxycarbonylamino)cyclohexyl]carbamoyloxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]acetyl]oxymethyl prop-2-enoate.
What is the SMILES notation for [2-[5-[2-[2-[[2-[1,1-difluoro-2-[[3,3,5-trimethyl-5-(prop-2-enoyloxymethoxycarbonylamino)cyclohexyl]carbamoyloxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]acetyl]oxymethyl prop-2-enoate?
The canonical SMILES for [2-[5-[2-[2-[[2-[1,1-difluoro-2-[[3,3,5-trimethyl-5-(prop-2-enoyloxymethoxycarbonylamino)cyclohexyl]carbamoyloxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]acetyl]oxymethyl prop-2-enoate is C=CC(=O)OCOC(=O)CC1(C)CC(CC(=O)OCC(F)(F)OC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COC(=O)NC2CC(C)(C)CC(C)(NC(=O)OCOC(=O)C=C)C2)CC(C)(C)C1.
What is the InChIKey of [2-[5-[2-[2-[[2-[1,1-difluoro-2-[[3,3,5-trimethyl-5-(prop-2-enoyloxymethoxycarbonylamino)cyclohexyl]carbamoyloxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]acetyl]oxymethyl prop-2-enoate?
The InChIKey is AVSAFMHCTLDKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52F10N2O15/c1-9-25(52)60-21-62-28(55)16-33(7)13-23(12-31(3,4)17-33)11-27(54)58-19-36(42,43)65-39(48,49)66-38(46,47)37(44,45)64-35(40,41)20-59-29(56)50-24-14-32(5,6)18-34(8,15-24)51-30(57)63-22-61-26(53)10-2/h9-10,23-24H,1-2,11-22H2,3-8H3,(H,50,56)(H,51,57).
What are the key properties of [2-[5-[2-[2-[[2-[1,1-difluoro-2-[[3,3,5-trimethyl-5-(prop-2-enoyloxymethoxycarbonylamino)cyclohexyl]carbamoyloxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]acetyl]oxymethyl prop-2-enoate?
[2-[5-[2-[2-[[2-[1,1-difluoro-2-[[3,3,5-trimethyl-5-(prop-2-enoyloxymethoxycarbonylamino)cyclohexyl]carbamoyloxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]acetyl]oxymethyl prop-2-enoate has a molecular weight of 978.82 g/mol, XLogP of 7.82, 23 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[2-[2-[[2-[1,1-difluoro-2-[[3,3,5-trimethyl-5-(prop-2-enoyloxymethoxycarbonylamino)cyclohexyl]carbamoyloxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]acetyl]oxymethyl prop-2-enoate is sourced from PubChem (CID 157245473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).