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

C31H45F3N4O5S — CID 70829166

IUPACtert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate
SMILESCc1cc(N(C)C(=O)OC(C)(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C31H45F3N4O5S/c1-20-17-24(37(6)28(40)43-29(3,4)5)18-21(2)25(20)11-16-44(41,42)38-14-12-30(13-15-38)27(39)35-26(36-30)23-9-7-22(8-10-23)19-31(32,33)34/h17-18,22-23H,7-16,19H2,1-6H3,(H,35,36,39)
InChIKeyQEQOGRXNNNPKDE-UHFFFAOYSA-N
MW642.79 g/mol
LogP5.67
Rot. Bonds7

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

tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate (PubChem CID 70829166) has the molecular formula C31H45F3N4O5S and a molecular weight of 642.79 g/mol. Its IUPAC name is tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate
PubChem CID70829166
Molecular FormulaC31H45F3N4O5S
Molecular Weight642.79 g/mol
Exact Mass642.31
IUPAC Nametert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate
SMILESCc1cc(N(C)C(=O)OC(C)(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C31H45F3N4O5S/c1-20-17-24(37(6)28(40)43-29(3,4)5)18-21(2)25(20)11-16-44(41,42)38-14-12-30(13-15-38)27(39)35-26(36-30)23-9-7-22(8-10-23)19-31(32,33)34/h17-18,22-23H,7-16,19H2,1-6H3,(H,35,36,39)
InChIKeyQEQOGRXNNNPKDE-UHFFFAOYSA-N
XLogP5.67
TPSA108.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate (CID 70829166) is tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate is Cc1cc(N(C)C(=O)OC(C)(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CC(F)(F)F)CC1)NC2=O.
What is the InChIKey of tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate?
The InChIKey is QEQOGRXNNNPKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45F3N4O5S/c1-20-17-24(37(6)28(40)43-29(3,4)5)18-21(2)25(20)11-16-44(41,42)38-14-12-30(13-15-38)27(39)35-26(36-30)23-9-7-22(8-10-23)19-31(32,33)34/h17-18,22-23H,7-16,19H2,1-6H3,(H,35,36,39).
What are the key properties of tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate?
tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate has a molecular weight of 642.79 g/mol, XLogP of 5.67, 7 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-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 70829166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).