N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-methoxyethyl)acetamide

C31H43F3N4O5S — CID 66815824

IUPACN-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(C)=O)c1cc(C)c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(C2CCC(CCC(F)(F)F)CC2)NC3=O)c(C)c1
InChIInChI=1S/C31H43F3N4O5S/c1-21-19-26(38(23(3)39)16-17-43-4)20-22(2)27(21)10-18-44(41,42)37-14-12-30(13-15-37)29(40)35-28(36-30)25-7-5-24(6-8-25)9-11-31(32,33)34/h10,18-20,24-25H,5-9,11-17H2,1-4H3,(H,35,36,40)/b18-10+
InChIKeyHUFONSABPOJJSA-VCHYOVAHSA-N
MW640.77 g/mol
LogP5.12
Rot. Bonds10

About N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-methoxyethyl)acetamide

N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-methoxyethyl)acetamide (PubChem CID 66815824) has the molecular formula C31H43F3N4O5S and a molecular weight of 640.77 g/mol. Its IUPAC name is N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-methoxyethyl)acetamide
PubChem CID66815824
Molecular FormulaC31H43F3N4O5S
Molecular Weight640.77 g/mol
Exact Mass640.29
IUPAC NameN-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(C)=O)c1cc(C)c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(C2CCC(CCC(F)(F)F)CC2)NC3=O)c(C)c1
InChIInChI=1S/C31H43F3N4O5S/c1-21-19-26(38(23(3)39)16-17-43-4)20-22(2)27(21)10-18-44(41,42)37-14-12-30(13-15-37)29(40)35-28(36-30)25-7-5-24(6-8-25)9-11-31(32,33)34/h10,18-20,24-25H,5-9,11-17H2,1-4H3,(H,35,36,40)/b18-10+
InChIKeyHUFONSABPOJJSA-VCHYOVAHSA-N
XLogP5.12
TPSA108.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.77
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-methoxyethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-methoxyethyl)acetamide (CID 66815824) is N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-methoxyethyl)acetamide is COCCN(C(C)=O)c1cc(C)c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(C2CCC(CCC(F)(F)F)CC2)NC3=O)c(C)c1.
What is the InChIKey of N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-methoxyethyl)acetamide?
The InChIKey is HUFONSABPOJJSA-VCHYOVAHSA-N. The full InChI is InChI=1S/C31H43F3N4O5S/c1-21-19-26(38(23(3)39)16-17-43-4)20-22(2)27(21)10-18-44(41,42)37-14-12-30(13-15-37)29(40)35-28(36-30)25-7-5-24(6-8-25)9-11-31(32,33)34/h10,18-20,24-25H,5-9,11-17H2,1-4H3,(H,35,36,40)/b18-10+.
What are the key properties of N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-methoxyethyl)acetamide?
N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 640.77 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 66815824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).