tert-butyl N-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-N-methylcarbamate

C30H36ClF3N4O5S — CID 70934552

IUPACtert-butyl N-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-N-methylcarbamate
SMILESCc1cc(N(C)C(=O)OC(C)(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(Cl)c(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C30H36ClF3N4O5S/c1-18-15-21(37(6)27(40)43-28(3,4)5)16-19(2)22(18)9-14-44(41,42)38-12-10-29(11-13-38)26(39)35-25(36-29)20-7-8-24(31)23(17-20)30(32,33)34/h7-8,15-17H,9-14H2,1-6H3,(H,35,36,39)
InChIKeyDTOIUHWTXMYDMP-UHFFFAOYSA-N
MW657.16 g/mol
LogP5.63
Rot. Bonds6

About tert-butyl N-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-N-methylcarbamate

tert-butyl N-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-N-methylcarbamate (PubChem CID 70934552) has the molecular formula C30H36ClF3N4O5S and a molecular weight of 657.16 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-N-methylcarbamate
PubChem CID70934552
Molecular FormulaC30H36ClF3N4O5S
Molecular Weight657.16 g/mol
Exact Mass656.20
IUPAC Nametert-butyl N-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-N-methylcarbamate
SMILESCc1cc(N(C)C(=O)OC(C)(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(Cl)c(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C30H36ClF3N4O5S/c1-18-15-21(37(6)27(40)43-28(3,4)5)16-19(2)22(18)9-14-44(41,42)38-12-10-29(11-13-38)26(39)35-25(36-29)20-7-8-24(31)23(17-20)30(32,33)34/h7-8,15-17H,9-14H2,1-6H3,(H,35,36,39)
InChIKeyDTOIUHWTXMYDMP-UHFFFAOYSA-N
XLogP5.63
TPSA108.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.16
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-N-methylcarbamate (CID 70934552) is tert-butyl N-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-N-methylcarbamate is Cc1cc(N(C)C(=O)OC(C)(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(Cl)c(C(F)(F)F)c1)NC2=O.
What is the InChIKey of tert-butyl N-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-N-methylcarbamate?
The InChIKey is DTOIUHWTXMYDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClF3N4O5S/c1-18-15-21(37(6)27(40)43-28(3,4)5)16-19(2)22(18)9-14-44(41,42)38-12-10-29(11-13-38)26(39)35-25(36-29)20-7-8-24(31)23(17-20)30(32,33)34/h7-8,15-17H,9-14H2,1-6H3,(H,35,36,39).
What are the key properties of tert-butyl N-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-N-methylcarbamate?
tert-butyl N-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-N-methylcarbamate has a molecular weight of 657.16 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-N-methylcarbamate is sourced from PubChem (CID 70934552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).