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

C26H35F3N4O4S — CID 66816411

IUPACN-[3-methyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-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(C2CCC(CC(F)(F)F)CC2)NC3=O)c(C)c1
InChIInChI=1S/C26H35F3N4O4S/c1-17-15-22(30-18(2)34)8-7-20(17)9-14-38(36,37)33-12-10-25(11-13-33)24(35)31-23(32-25)21-5-3-19(4-6-21)16-26(27,28)29/h7-8,15,19,21H,3-6,9-14,16H2,1-2H3,(H,30,34)(H,31,32,35)
InChIKeyHCWYAYMXSRYGPV-UHFFFAOYSA-N
MW556.65 g/mol
LogP3.95
Rot. Bonds7

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

N-[3-methyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide (PubChem CID 66816411) has the molecular formula C26H35F3N4O4S and a molecular weight of 556.65 g/mol. Its IUPAC name is N-[3-methyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-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-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide
PubChem CID66816411
Molecular FormulaC26H35F3N4O4S
Molecular Weight556.65 g/mol
Exact Mass556.23
IUPAC NameN-[3-methyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-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(C2CCC(CC(F)(F)F)CC2)NC3=O)c(C)c1
InChIInChI=1S/C26H35F3N4O4S/c1-17-15-22(30-18(2)34)8-7-20(17)9-14-38(36,37)33-12-10-25(11-13-33)24(35)31-23(32-25)21-5-3-19(4-6-21)16-26(27,28)29/h7-8,15,19,21H,3-6,9-14,16H2,1-2H3,(H,30,34)(H,31,32,35)
InChIKeyHCWYAYMXSRYGPV-UHFFFAOYSA-N
XLogP3.95
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.65
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-methyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-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-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide (CID 66816411) is N-[3-methyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-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-[4-(2,2,2-trifluoroethyl)cyclohexyl]-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-[4-(2,2,2-trifluoroethyl)cyclohexyl]-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(C2CCC(CC(F)(F)F)CC2)NC3=O)c(C)c1.
What is the InChIKey of N-[3-methyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide?
The InChIKey is HCWYAYMXSRYGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N4O4S/c1-17-15-22(30-18(2)34)8-7-20(17)9-14-38(36,37)33-12-10-25(11-13-33)24(35)31-23(32-25)21-5-3-19(4-6-21)16-26(27,28)29/h7-8,15,19,21H,3-6,9-14,16H2,1-2H3,(H,30,34)(H,31,32,35).
What are the key properties of N-[3-methyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide?
N-[3-methyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide has a molecular weight of 556.65 g/mol, XLogP of 3.95, 7 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-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide is sourced from PubChem (CID 66816411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).