tert-butyl N-[[2-[5-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

C33H35F4N5O5S — CID 11433942

IUPACtert-butyl N-[[2-[5-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CNC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C33H35F4N5O5S/c1-31(2,3)41-48(45,46)27-14-10-8-12-22(27)20-15-16-24(23(34)17-20)39-29(43)26-18-28(33(35,36)37)40-42(26)25-13-9-7-11-21(25)19-38-30(44)47-32(4,5)6/h7-18,41H,19H2,1-6H3,(H,38,44)(H,39,43)
InChIKeyLAHHEFDSBMBNHG-UHFFFAOYSA-N
MW689.73 g/mol
LogP7.05
Rot. Bonds8

About tert-butyl N-[[2-[5-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

tert-butyl N-[[2-[5-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate (PubChem CID 11433942) has the molecular formula C33H35F4N5O5S and a molecular weight of 689.73 g/mol. Its IUPAC name is tert-butyl N-[[2-[5-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[5-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
PubChem CID11433942
Molecular FormulaC33H35F4N5O5S
Molecular Weight689.73 g/mol
Exact Mass689.23
IUPAC Nametert-butyl N-[[2-[5-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CNC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C33H35F4N5O5S/c1-31(2,3)41-48(45,46)27-14-10-8-12-22(27)20-15-16-24(23(34)17-20)39-29(43)26-18-28(33(35,36)37)40-42(26)25-13-9-7-11-21(25)19-38-30(44)47-32(4,5)6/h7-18,41H,19H2,1-6H3,(H,38,44)(H,39,43)
InChIKeyLAHHEFDSBMBNHG-UHFFFAOYSA-N
XLogP7.05
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.73
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[5-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[5-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate (CID 11433942) is tert-butyl N-[[2-[5-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[5-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[5-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CNC(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl N-[[2-[5-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
The InChIKey is LAHHEFDSBMBNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F4N5O5S/c1-31(2,3)41-48(45,46)27-14-10-8-12-22(27)20-15-16-24(23(34)17-20)39-29(43)26-18-28(33(35,36)37)40-42(26)25-13-9-7-11-21(25)19-38-30(44)47-32(4,5)6/h7-18,41H,19H2,1-6H3,(H,38,44)(H,39,43).
What are the key properties of tert-butyl N-[[2-[5-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
tert-butyl N-[[2-[5-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate has a molecular weight of 689.73 g/mol, XLogP of 7.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[5-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 11433942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).