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]ethyl]phenyl]methyl]acetamide

C29H41F3N4O4S — CID 66816174

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]ethyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cc(C)c(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCC(CCC(F)(F)F)CC2)NC3=O)c(C)c1
InChIInChI=1S/C29H41F3N4O4S/c1-19-16-23(18-33-21(3)37)17-20(2)25(19)9-15-41(39,40)36-13-11-28(12-14-36)27(38)34-26(35-28)24-6-4-22(5-7-24)8-10-29(30,31)32/h16-17,22,24H,4-15,18H2,1-3H3,(H,33,37)(H,34,35,38)
InChIKeyKEQOTZBMLVRBHG-UHFFFAOYSA-N
MW598.73 g/mol
LogP4.32
Rot. Bonds9

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]ethyl]phenyl]methyl]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]ethyl]phenyl]methyl]acetamide (PubChem CID 66816174) has the molecular formula C29H41F3N4O4S and a molecular weight of 598.73 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]ethyl]phenyl]methyl]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]ethyl]phenyl]methyl]acetamide
PubChem CID66816174
Molecular FormulaC29H41F3N4O4S
Molecular Weight598.73 g/mol
Exact Mass598.28
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]ethyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cc(C)c(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCC(CCC(F)(F)F)CC2)NC3=O)c(C)c1
InChIInChI=1S/C29H41F3N4O4S/c1-19-16-23(18-33-21(3)37)17-20(2)25(19)9-15-41(39,40)36-13-11-28(12-14-36)27(38)34-26(35-28)24-6-4-22(5-7-24)8-10-29(30,31)32/h16-17,22,24H,4-15,18H2,1-3H3,(H,33,37)(H,34,35,38)
InChIKeyKEQOTZBMLVRBHG-UHFFFAOYSA-N
XLogP4.32
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.73
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]ethyl]phenyl]methyl]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]ethyl]phenyl]methyl]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]ethyl]phenyl]methyl]acetamide (CID 66816174) 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]ethyl]phenyl]methyl]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]ethyl]phenyl]methyl]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]ethyl]phenyl]methyl]acetamide is CC(=O)NCc1cc(C)c(CCS(=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]ethyl]phenyl]methyl]acetamide?
The InChIKey is KEQOTZBMLVRBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F3N4O4S/c1-19-16-23(18-33-21(3)37)17-20(2)25(19)9-15-41(39,40)36-13-11-28(12-14-36)27(38)34-26(35-28)24-6-4-22(5-7-24)8-10-29(30,31)32/h16-17,22,24H,4-15,18H2,1-3H3,(H,33,37)(H,34,35,38).
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]ethyl]phenyl]methyl]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]ethyl]phenyl]methyl]acetamide has a molecular weight of 598.73 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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]ethyl]phenyl]methyl]acetamide is sourced from PubChem (CID 66816174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).