tert-butyl N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-fluoroethyl)carbamate

C33H46F4N4O5S — CID 89008249

IUPACtert-butyl N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-fluoroethyl)carbamate
SMILESCc1cc(N(CCF)C(=O)OC(C)(C)C)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C33H46F4N4O5S/c1-22-20-26(41(18-15-34)30(43)46-31(3,4)5)21-23(2)27(22)11-19-47(44,45)40-16-13-32(14-17-40)29(42)38-28(39-32)25-8-6-24(7-9-25)10-12-33(35,36)37/h11,19-21,24-25H,6-10,12-18H2,1-5H3,(H,38,39,42)/b19-11+
InChIKeyMAQTZVQMFFUKBM-YBFXNURJSA-N
MW686.81 g/mol
LogP6.83
Rot. Bonds9

About tert-butyl N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-fluoroethyl)carbamate

tert-butyl N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-fluoroethyl)carbamate (PubChem CID 89008249) has the molecular formula C33H46F4N4O5S and a molecular weight of 686.81 g/mol. Its IUPAC name is tert-butyl N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-fluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-fluoroethyl)carbamate
PubChem CID89008249
Molecular FormulaC33H46F4N4O5S
Molecular Weight686.81 g/mol
Exact Mass686.31
IUPAC Nametert-butyl N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-fluoroethyl)carbamate
SMILESCc1cc(N(CCF)C(=O)OC(C)(C)C)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C33H46F4N4O5S/c1-22-20-26(41(18-15-34)30(43)46-31(3,4)5)21-23(2)27(22)11-19-47(44,45)40-16-13-32(14-17-40)29(42)38-28(39-32)25-8-6-24(7-9-25)10-12-33(35,36)37/h11,19-21,24-25H,6-10,12-18H2,1-5H3,(H,38,39,42)/b19-11+
InChIKeyMAQTZVQMFFUKBM-YBFXNURJSA-N
XLogP6.83
TPSA108.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.81
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-fluoroethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-fluoroethyl)carbamate?
The IUPAC name of tert-butyl N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-fluoroethyl)carbamate (CID 89008249) is tert-butyl N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-fluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-fluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-fluoroethyl)carbamate is Cc1cc(N(CCF)C(=O)OC(C)(C)C)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O.
What is the InChIKey of tert-butyl N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-fluoroethyl)carbamate?
The InChIKey is MAQTZVQMFFUKBM-YBFXNURJSA-N. The full InChI is InChI=1S/C33H46F4N4O5S/c1-22-20-26(41(18-15-34)30(43)46-31(3,4)5)21-23(2)27(22)11-19-47(44,45)40-16-13-32(14-17-40)29(42)38-28(39-32)25-8-6-24(7-9-25)10-12-33(35,36)37/h11,19-21,24-25H,6-10,12-18H2,1-5H3,(H,38,39,42)/b19-11+.
What are the key properties of tert-butyl N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-fluoroethyl)carbamate?
tert-butyl N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-fluoroethyl)carbamate has a molecular weight of 686.81 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-fluoroethyl)carbamate is sourced from PubChem (CID 89008249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).