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

C30H42F2N4O5S — CID 70934072

IUPACtert-butyl N-[4-[2-[[2-[4-(difluoromethylidene)cyclohexyl]-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(=C(F)F)CC1)NC2=O
InChIInChI=1S/C30H42F2N4O5S/c1-19-17-23(35(6)28(38)41-29(3,4)5)18-20(2)24(19)11-16-42(39,40)36-14-12-30(13-15-36)27(37)33-26(34-30)22-9-7-21(8-10-22)25(31)32/h17-18,22H,7-16H2,1-6H3,(H,33,34,37)
InChIKeyMEDKEACDCIOXBF-UHFFFAOYSA-N
MW608.75 g/mol
LogP5.25
Rot. Bonds6

About tert-butyl N-[4-[2-[[2-[4-(difluoromethylidene)cyclohexyl]-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-(difluoromethylidene)cyclohexyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-N-methylcarbamate (PubChem CID 70934072) has the molecular formula C30H42F2N4O5S and a molecular weight of 608.75 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[[2-[4-(difluoromethylidene)cyclohexyl]-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-(difluoromethylidene)cyclohexyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-N-methylcarbamate
PubChem CID70934072
Molecular FormulaC30H42F2N4O5S
Molecular Weight608.75 g/mol
Exact Mass608.28
IUPAC Nametert-butyl N-[4-[2-[[2-[4-(difluoromethylidene)cyclohexyl]-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(=C(F)F)CC1)NC2=O
InChIInChI=1S/C30H42F2N4O5S/c1-19-17-23(35(6)28(38)41-29(3,4)5)18-20(2)24(19)11-16-42(39,40)36-14-12-30(13-15-36)27(37)33-26(34-30)22-9-7-21(8-10-22)25(31)32/h17-18,22H,7-16H2,1-6H3,(H,33,34,37)
InChIKeyMEDKEACDCIOXBF-UHFFFAOYSA-N
XLogP5.25
TPSA108.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[2-[[2-[4-(difluoromethylidene)cyclohexyl]-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-(difluoromethylidene)cyclohexyl]-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-(difluoromethylidene)cyclohexyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-N-methylcarbamate (CID 70934072) is tert-butyl N-[4-[2-[[2-[4-(difluoromethylidene)cyclohexyl]-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-(difluoromethylidene)cyclohexyl]-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-(difluoromethylidene)cyclohexyl]-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(=C(F)F)CC1)NC2=O.
What is the InChIKey of tert-butyl N-[4-[2-[[2-[4-(difluoromethylidene)cyclohexyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-N-methylcarbamate?
The InChIKey is MEDKEACDCIOXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2N4O5S/c1-19-17-23(35(6)28(38)41-29(3,4)5)18-20(2)24(19)11-16-42(39,40)36-14-12-30(13-15-36)27(37)33-26(34-30)22-9-7-21(8-10-22)25(31)32/h17-18,22H,7-16H2,1-6H3,(H,33,34,37).
What are the key properties of tert-butyl N-[4-[2-[[2-[4-(difluoromethylidene)cyclohexyl]-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-(difluoromethylidene)cyclohexyl]-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 608.75 g/mol, XLogP of 5.25, 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-(difluoromethylidene)cyclohexyl]-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 70934072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).