tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate

C34H39F5N4O8S — CID 87313917

IUPACtert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate
SMILESCOc1c(NC(=O)c2ccc(C)c(Oc3ccnc(CC4CCN(OC(=O)OC(C)(C)C)CC4)c3)c2)cc(C(F)(F)C(F)(F)F)cc1NS(C)(=O)=O
InChIInChI=1S/C34H39F5N4O8S/c1-20-7-8-22(30(44)41-26-17-23(33(35,36)34(37,38)39)18-27(29(26)48-5)42-52(6,46)47)16-28(20)49-25-9-12-40-24(19-25)15-21-10-13-43(14-11-21)51-31(45)50-32(2,3)4/h7-9,12,16-19,21,42H,10-11,13-15H2,1-6H3,(H,41,44)
InChIKeyDODAVDZAOXFRLA-UHFFFAOYSA-N
MW758.76 g/mol
LogP7.59
Rot. Bonds11

About tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate

tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate (PubChem CID 87313917) has the molecular formula C34H39F5N4O8S and a molecular weight of 758.76 g/mol. Its IUPAC name is tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate
PubChem CID87313917
Molecular FormulaC34H39F5N4O8S
Molecular Weight758.76 g/mol
Exact Mass758.24
IUPAC Nametert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate
SMILESCOc1c(NC(=O)c2ccc(C)c(Oc3ccnc(CC4CCN(OC(=O)OC(C)(C)C)CC4)c3)c2)cc(C(F)(F)C(F)(F)F)cc1NS(C)(=O)=O
InChIInChI=1S/C34H39F5N4O8S/c1-20-7-8-22(30(44)41-26-17-23(33(35,36)34(37,38)39)18-27(29(26)48-5)42-52(6,46)47)16-28(20)49-25-9-12-40-24(19-25)15-21-10-13-43(14-11-21)51-31(45)50-32(2,3)4/h7-9,12,16-19,21,42H,10-11,13-15H2,1-6H3,(H,41,44)
InChIKeyDODAVDZAOXFRLA-UHFFFAOYSA-N
XLogP7.59
TPSA145.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.76
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate?
The IUPAC name of tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate (CID 87313917) is tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate?
The canonical SMILES for tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate is COc1c(NC(=O)c2ccc(C)c(Oc3ccnc(CC4CCN(OC(=O)OC(C)(C)C)CC4)c3)c2)cc(C(F)(F)C(F)(F)F)cc1NS(C)(=O)=O.
What is the InChIKey of tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate?
The InChIKey is DODAVDZAOXFRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F5N4O8S/c1-20-7-8-22(30(44)41-26-17-23(33(35,36)34(37,38)39)18-27(29(26)48-5)42-52(6,46)47)16-28(20)49-25-9-12-40-24(19-25)15-21-10-13-43(14-11-21)51-31(45)50-32(2,3)4/h7-9,12,16-19,21,42H,10-11,13-15H2,1-6H3,(H,41,44).
What are the key properties of tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate?
tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate has a molecular weight of 758.76 g/mol, XLogP of 7.59, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate is sourced from PubChem (CID 87313917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).