N-[3,5-dimethyl-4-[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-(2-hydroxyethoxy)ethyl]acetamide

C32H45F3N4O6S — CID 66815883

IUPACN-[3,5-dimethyl-4-[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-(2-hydroxyethoxy)ethyl]acetamide
SMILESCC(=O)N(CCOCCO)c1cc(C)c(C=CS(=O)(=O)N2CCC3(CC2)N=C(C2CCC(CCC(F)(F)F)CC2)NC3=O)c(C)c1
InChIInChI=1S/C32H45F3N4O6S/c1-22-20-27(39(24(3)41)15-17-45-18-16-40)21-23(2)28(22)9-19-46(43,44)38-13-11-31(12-14-38)30(42)36-29(37-31)26-6-4-25(5-7-26)8-10-32(33,34)35/h9,19-21,25-26,40H,4-8,10-18H2,1-3H3,(H,36,37,42)
InChIKeyOCZJRFKDUYEOEK-UHFFFAOYSA-N
MW670.80 g/mol
LogP4.48
Rot. Bonds12

About N-[3,5-dimethyl-4-[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-(2-hydroxyethoxy)ethyl]acetamide

N-[3,5-dimethyl-4-[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-(2-hydroxyethoxy)ethyl]acetamide (PubChem CID 66815883) has the molecular formula C32H45F3N4O6S and a molecular weight of 670.80 g/mol. Its IUPAC name is N-[3,5-dimethyl-4-[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-(2-hydroxyethoxy)ethyl]acetamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-4-[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-(2-hydroxyethoxy)ethyl]acetamide
PubChem CID66815883
Molecular FormulaC32H45F3N4O6S
Molecular Weight670.80 g/mol
Exact Mass670.30
IUPAC NameN-[3,5-dimethyl-4-[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-(2-hydroxyethoxy)ethyl]acetamide
SMILESCC(=O)N(CCOCCO)c1cc(C)c(C=CS(=O)(=O)N2CCC3(CC2)N=C(C2CCC(CCC(F)(F)F)CC2)NC3=O)c(C)c1
InChIInChI=1S/C32H45F3N4O6S/c1-22-20-27(39(24(3)41)15-17-45-18-16-40)21-23(2)28(22)9-19-46(43,44)38-13-11-31(12-14-38)30(42)36-29(37-31)26-6-4-25(5-7-26)8-10-32(33,34)35/h9,19-21,25-26,40H,4-8,10-18H2,1-3H3,(H,36,37,42)
InChIKeyOCZJRFKDUYEOEK-UHFFFAOYSA-N
XLogP4.48
TPSA128.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.80
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3,5-dimethyl-4-[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-(2-hydroxyethoxy)ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-4-[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-(2-hydroxyethoxy)ethyl]acetamide?
The IUPAC name of N-[3,5-dimethyl-4-[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-(2-hydroxyethoxy)ethyl]acetamide (CID 66815883) is N-[3,5-dimethyl-4-[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-(2-hydroxyethoxy)ethyl]acetamide.
What is the SMILES notation for N-[3,5-dimethyl-4-[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-(2-hydroxyethoxy)ethyl]acetamide?
The canonical SMILES for N-[3,5-dimethyl-4-[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-(2-hydroxyethoxy)ethyl]acetamide is CC(=O)N(CCOCCO)c1cc(C)c(C=CS(=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-[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-(2-hydroxyethoxy)ethyl]acetamide?
The InChIKey is OCZJRFKDUYEOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45F3N4O6S/c1-22-20-27(39(24(3)41)15-17-45-18-16-40)21-23(2)28(22)9-19-46(43,44)38-13-11-31(12-14-38)30(42)36-29(37-31)26-6-4-25(5-7-26)8-10-32(33,34)35/h9,19-21,25-26,40H,4-8,10-18H2,1-3H3,(H,36,37,42).
What are the key properties of N-[3,5-dimethyl-4-[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-(2-hydroxyethoxy)ethyl]acetamide?
N-[3,5-dimethyl-4-[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-(2-hydroxyethoxy)ethyl]acetamide has a molecular weight of 670.80 g/mol, XLogP of 4.48, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-4-[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-(2-hydroxyethoxy)ethyl]acetamide is sourced from PubChem (CID 66815883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).