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

C32H45F3N4O5S — CID 70828755

IUPACtert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropylidene)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(=CCC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C32H45F3N4O5S/c1-21-19-25(38(6)29(41)44-30(3,4)5)20-22(2)26(21)12-18-45(42,43)39-16-14-31(15-17-39)28(40)36-27(37-31)24-9-7-23(8-10-24)11-13-32(33,34)35/h11,19-20,24H,7-10,12-18H2,1-6H3,(H,36,37,40)/b23-11-
InChIKeyBFSCTGOSOWHTHQ-KSEXSDGBSA-N
MW654.80 g/mol
LogP5.98
Rot. Bonds7

About tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropylidene)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-(3,3,3-trifluoropropylidene)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate (PubChem CID 70828755) has the molecular formula C32H45F3N4O5S and a molecular weight of 654.80 g/mol. Its IUPAC name is tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropylidene)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-(3,3,3-trifluoropropylidene)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate
PubChem CID70828755
Molecular FormulaC32H45F3N4O5S
Molecular Weight654.80 g/mol
Exact Mass654.31
IUPAC Nametert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropylidene)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(=CCC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C32H45F3N4O5S/c1-21-19-25(38(6)29(41)44-30(3,4)5)20-22(2)26(21)12-18-45(42,43)39-16-14-31(15-17-39)28(40)36-27(37-31)24-9-7-23(8-10-24)11-13-32(33,34)35/h11,19-20,24H,7-10,12-18H2,1-6H3,(H,36,37,40)/b23-11-
InChIKeyBFSCTGOSOWHTHQ-KSEXSDGBSA-N
XLogP5.98
TPSA108.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.80
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropylidene)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-(3,3,3-trifluoropropylidene)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-(3,3,3-trifluoropropylidene)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate (CID 70828755) is tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropylidene)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-(3,3,3-trifluoropropylidene)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-(3,3,3-trifluoropropylidene)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(=CCC(F)(F)F)CC1)NC2=O.
What is the InChIKey of tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropylidene)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate?
The InChIKey is BFSCTGOSOWHTHQ-KSEXSDGBSA-N. The full InChI is InChI=1S/C32H45F3N4O5S/c1-21-19-25(38(6)29(41)44-30(3,4)5)20-22(2)26(21)12-18-45(42,43)39-16-14-31(15-17-39)28(40)36-27(37-31)24-9-7-23(8-10-24)11-13-32(33,34)35/h11,19-20,24H,7-10,12-18H2,1-6H3,(H,36,37,40)/b23-11-.
What are the key properties of tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(3,3,3-trifluoropropylidene)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-(3,3,3-trifluoropropylidene)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate has a molecular weight of 654.80 g/mol, XLogP of 5.98, 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-(3,3,3-trifluoropropylidene)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 70828755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).