N-[4-[4,4-dimethyl-2,5-dioxo-3-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-N-methylacetamide

C29H39F8N3O4S — CID 86663799

IUPACN-[4-[4,4-dimethyl-2,5-dioxo-3-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(N2C(=O)N(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C(C)(C)C2=O)cc1C(F)(F)F
InChIInChI=1S/C29H39F8N3O4S/c1-20(41)38(4)23-14-13-21(19-22(23)28(32,33)34)40-24(42)26(2,3)39(25(40)43)16-10-8-6-5-7-9-11-17-45(44)18-12-15-27(30,31)29(35,36)37/h13-14,19H,5-12,15-18H2,1-4H3
InChIKeyXZACOELVKLQQSZ-UHFFFAOYSA-N
MW677.70 g/mol
LogP7.69
Rot. Bonds16

About N-[4-[4,4-dimethyl-2,5-dioxo-3-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-N-methylacetamide

N-[4-[4,4-dimethyl-2,5-dioxo-3-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-N-methylacetamide (PubChem CID 86663799) has the molecular formula C29H39F8N3O4S and a molecular weight of 677.70 g/mol. Its IUPAC name is N-[4-[4,4-dimethyl-2,5-dioxo-3-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[4,4-dimethyl-2,5-dioxo-3-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-N-methylacetamide
PubChem CID86663799
Molecular FormulaC29H39F8N3O4S
Molecular Weight677.70 g/mol
Exact Mass677.25
IUPAC NameN-[4-[4,4-dimethyl-2,5-dioxo-3-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(N2C(=O)N(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C(C)(C)C2=O)cc1C(F)(F)F
InChIInChI=1S/C29H39F8N3O4S/c1-20(41)38(4)23-14-13-21(19-22(23)28(32,33)34)40-24(42)26(2,3)39(25(40)43)16-10-8-6-5-7-9-11-17-45(44)18-12-15-27(30,31)29(35,36)37/h13-14,19H,5-12,15-18H2,1-4H3
InChIKeyXZACOELVKLQQSZ-UHFFFAOYSA-N
XLogP7.69
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.70
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4,4-dimethyl-2,5-dioxo-3-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-N-methylacetamide?
The IUPAC name of N-[4-[4,4-dimethyl-2,5-dioxo-3-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-N-methylacetamide (CID 86663799) is N-[4-[4,4-dimethyl-2,5-dioxo-3-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[4,4-dimethyl-2,5-dioxo-3-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-N-methylacetamide?
The canonical SMILES for N-[4-[4,4-dimethyl-2,5-dioxo-3-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-N-methylacetamide is CC(=O)N(C)c1ccc(N2C(=O)N(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C(C)(C)C2=O)cc1C(F)(F)F.
What is the InChIKey of N-[4-[4,4-dimethyl-2,5-dioxo-3-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-N-methylacetamide?
The InChIKey is XZACOELVKLQQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F8N3O4S/c1-20(41)38(4)23-14-13-21(19-22(23)28(32,33)34)40-24(42)26(2,3)39(25(40)43)16-10-8-6-5-7-9-11-17-45(44)18-12-15-27(30,31)29(35,36)37/h13-14,19H,5-12,15-18H2,1-4H3.
What are the key properties of N-[4-[4,4-dimethyl-2,5-dioxo-3-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-N-methylacetamide?
N-[4-[4,4-dimethyl-2,5-dioxo-3-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-N-methylacetamide has a molecular weight of 677.70 g/mol, XLogP of 7.69, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4,4-dimethyl-2,5-dioxo-3-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]-N-methylacetamide is sourced from PubChem (CID 86663799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).