N-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide

C25H27F3N4O4S — CID 66815835

IUPACN-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(c2cccc(C(F)(F)F)c2)NC3=O)c(C)c1
InChIInChI=1S/C25H27F3N4O4S/c1-16-14-21(29-17(2)33)7-6-18(16)8-13-37(35,36)32-11-9-24(10-12-32)23(34)30-22(31-24)19-4-3-5-20(15-19)25(26,27)28/h3-7,14-15H,8-13H2,1-2H3,(H,29,33)(H,30,31,34)
InChIKeyWPLMHUJFZTXQPU-UHFFFAOYSA-N
MW536.58 g/mol
LogP3.26
Rot. Bonds6

About N-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide

N-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide (PubChem CID 66815835) has the molecular formula C25H27F3N4O4S and a molecular weight of 536.58 g/mol. Its IUPAC name is N-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide
PubChem CID66815835
Molecular FormulaC25H27F3N4O4S
Molecular Weight536.58 g/mol
Exact Mass536.17
IUPAC NameN-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(c2cccc(C(F)(F)F)c2)NC3=O)c(C)c1
InChIInChI=1S/C25H27F3N4O4S/c1-16-14-21(29-17(2)33)7-6-18(16)8-13-37(35,36)32-11-9-24(10-12-32)23(34)30-22(31-24)19-4-3-5-20(15-19)25(26,27)28/h3-7,14-15H,8-13H2,1-2H3,(H,29,33)(H,30,31,34)
InChIKeyWPLMHUJFZTXQPU-UHFFFAOYSA-N
XLogP3.26
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide?
The IUPAC name of N-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide (CID 66815835) is N-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide?
The canonical SMILES for N-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide is CC(=O)Nc1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(c2cccc(C(F)(F)F)c2)NC3=O)c(C)c1.
What is the InChIKey of N-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide?
The InChIKey is WPLMHUJFZTXQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4S/c1-16-14-21(29-17(2)33)7-6-18(16)8-13-37(35,36)32-11-9-24(10-12-32)23(34)30-22(31-24)19-4-3-5-20(15-19)25(26,27)28/h3-7,14-15H,8-13H2,1-2H3,(H,29,33)(H,30,31,34).
What are the key properties of N-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide?
N-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide has a molecular weight of 536.58 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide is sourced from PubChem (CID 66815835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).