tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-(trifluoromethyl)phenyl]methyl]carbamate

C28H39F3N4O5S — CID 66816104

IUPACtert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCCCC2)NC3=O)c(C(F)(F)F)c1
InChIInChI=1S/C28H39F3N4O5S/c1-26(2,3)40-25(37)32-18-19-9-10-20(22(17-19)28(29,30)31)11-16-41(38,39)35-14-12-27(13-15-35)24(36)33-23(34-27)21-7-5-4-6-8-21/h9-10,17,21H,4-8,11-16,18H2,1-3H3,(H,32,37)(H,33,34,36)
InChIKeyUSFYTAFCXNGMAJ-UHFFFAOYSA-N
MW600.70 g/mol
LogP4.55
Rot. Bonds7

About tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-(trifluoromethyl)phenyl]methyl]carbamate

tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 66816104) has the molecular formula C28H39F3N4O5S and a molecular weight of 600.70 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID66816104
Molecular FormulaC28H39F3N4O5S
Molecular Weight600.70 g/mol
Exact Mass600.26
IUPAC Nametert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCCCC2)NC3=O)c(C(F)(F)F)c1
InChIInChI=1S/C28H39F3N4O5S/c1-26(2,3)40-25(37)32-18-19-9-10-20(22(17-19)28(29,30)31)11-16-41(38,39)35-14-12-27(13-15-35)24(36)33-23(34-27)21-7-5-4-6-8-21/h9-10,17,21H,4-8,11-16,18H2,1-3H3,(H,32,37)(H,33,34,36)
InChIKeyUSFYTAFCXNGMAJ-UHFFFAOYSA-N
XLogP4.55
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.70
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-(trifluoromethyl)phenyl]methyl]carbamate with MolForge

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Related Compounds

1-[[3,5-Dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 66816070
N-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]-N-methylacetamide
CID 66816100
8-[(E)-2-[2,6-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66816149
8-[2-[2,6-Dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethenylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66816150
N-[[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methyl]acetamide
CID 66816174
8-[(E)-2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66816261
8-[2-[2,6-Dimethyl-4-(methylaminomethyl)phenyl]ethenylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66816262
8-[2-[2,6-Dimethyl-4-(4-methylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66816277
N,N,3,5-tetramethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide
CID 66816348
8-[2-[2,6-Dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethylsulfonyl]-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66816360
N,N,3-trimethyl-4-[2-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide
CID 66816387
8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66816393

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-(trifluoromethyl)phenyl]methyl]carbamate (CID 66816104) is tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-(trifluoromethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCCCC2)NC3=O)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is USFYTAFCXNGMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3N4O5S/c1-26(2,3)40-25(37)32-18-19-9-10-20(22(17-19)28(29,30)31)11-16-41(38,39)35-14-12-27(13-15-35)24(36)33-23(34-27)21-7-5-4-6-8-21/h9-10,17,21H,4-8,11-16,18H2,1-3H3,(H,32,37)(H,33,34,36).
What are the key properties of tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-(trifluoromethyl)phenyl]methyl]carbamate?
tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 600.70 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 66816104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).