4-[(3-cyanooxolan-3-yl)amino]-2-fluoro-N-methylbenzamide;deuterio(fluoro)methane;1-isocyano-4-isothiocyanato-2-(trifluoromethyl)benzene

C23H20F5N5O2S — CID 160610133

IUPAC4-[(3-cyanooxolan-3-yl)amino]-2-fluoro-N-methylbenzamide;deuterio(fluoro)methane;1-isocyano-4-isothiocyanato-2-(trifluoromethyl)benzene
SMILESCNC(=O)c1ccc(NC2(C#N)CCOC2)cc1F.[2H]CF.[C-]#[N+]c1ccc(N=C=S)cc1C(F)(F)F
InChIInChI=1S/C13H14FN3O2.C9H3F3N2S.CH3F/c1-16-12(18)10-3-2-9(6-11(10)14)17-13(7-15)4-5-19-8-13;1-13-8-3-2-6(14-5-15)4-7(8)9(10,11)12;1-2/h2-3,6,17H,4-5,8H2,1H3,(H,16,18);2-4H;1H3/i;;1D
InChIKeyRFKGESATOYCWHZ-PRQZKWGPSA-N
MW526.51 g/mol
LogP5.86
Rot. Bonds4

About 4-[(3-cyanooxolan-3-yl)amino]-2-fluoro-N-methylbenzamide;deuterio(fluoro)methane;1-isocyano-4-isothiocyanato-2-(trifluoromethyl)benzene

4-[(3-cyanooxolan-3-yl)amino]-2-fluoro-N-methylbenzamide;deuterio(fluoro)methane;1-isocyano-4-isothiocyanato-2-(trifluoromethyl)benzene (PubChem CID 160610133) has the molecular formula C23H20F5N5O2S and a molecular weight of 526.51 g/mol. Its IUPAC name is 4-[(3-cyanooxolan-3-yl)amino]-2-fluoro-N-methylbenzamide;deuterio(fluoro)methane;1-isocyano-4-isothiocyanato-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-[(3-cyanooxolan-3-yl)amino]-2-fluoro-N-methylbenzamide;deuterio(fluoro)methane;1-isocyano-4-isothiocyanato-2-(trifluoromethyl)benzene
PubChem CID160610133
Molecular FormulaC23H20F5N5O2S
Molecular Weight526.51 g/mol
Exact Mass526.13
IUPAC Name4-[(3-cyanooxolan-3-yl)amino]-2-fluoro-N-methylbenzamide;deuterio(fluoro)methane;1-isocyano-4-isothiocyanato-2-(trifluoromethyl)benzene
SMILESCNC(=O)c1ccc(NC2(C#N)CCOC2)cc1F.[2H]CF.[C-]#[N+]c1ccc(N=C=S)cc1C(F)(F)F
InChIInChI=1S/C13H14FN3O2.C9H3F3N2S.CH3F/c1-16-12(18)10-3-2-9(6-11(10)14)17-13(7-15)4-5-19-8-13;1-13-8-3-2-6(14-5-15)4-7(8)9(10,11)12;1-2/h2-3,6,17H,4-5,8H2,1H3,(H,16,18);2-4H;1H3/i;;1D
InChIKeyRFKGESATOYCWHZ-PRQZKWGPSA-N
XLogP5.86
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[(3-cyanooxolan-3-yl)amino]-2-fluoro-N-methylbenzamide;deuterio(fluoro)methane;1-isocyano-4-isothiocyanato-2-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyanooxolan-3-yl)amino]-2-fluoro-N-methylbenzamide;deuterio(fluoro)methane;1-isocyano-4-isothiocyanato-2-(trifluoromethyl)benzene?
The IUPAC name of 4-[(3-cyanooxolan-3-yl)amino]-2-fluoro-N-methylbenzamide;deuterio(fluoro)methane;1-isocyano-4-isothiocyanato-2-(trifluoromethyl)benzene (CID 160610133) is 4-[(3-cyanooxolan-3-yl)amino]-2-fluoro-N-methylbenzamide;deuterio(fluoro)methane;1-isocyano-4-isothiocyanato-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-[(3-cyanooxolan-3-yl)amino]-2-fluoro-N-methylbenzamide;deuterio(fluoro)methane;1-isocyano-4-isothiocyanato-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-[(3-cyanooxolan-3-yl)amino]-2-fluoro-N-methylbenzamide;deuterio(fluoro)methane;1-isocyano-4-isothiocyanato-2-(trifluoromethyl)benzene is CNC(=O)c1ccc(NC2(C#N)CCOC2)cc1F.[2H]CF.[C-]#[N+]c1ccc(N=C=S)cc1C(F)(F)F.
What is the InChIKey of 4-[(3-cyanooxolan-3-yl)amino]-2-fluoro-N-methylbenzamide;deuterio(fluoro)methane;1-isocyano-4-isothiocyanato-2-(trifluoromethyl)benzene?
The InChIKey is RFKGESATOYCWHZ-PRQZKWGPSA-N. The full InChI is InChI=1S/C13H14FN3O2.C9H3F3N2S.CH3F/c1-16-12(18)10-3-2-9(6-11(10)14)17-13(7-15)4-5-19-8-13;1-13-8-3-2-6(14-5-15)4-7(8)9(10,11)12;1-2/h2-3,6,17H,4-5,8H2,1H3,(H,16,18);2-4H;1H3/i;;1D.
What are the key properties of 4-[(3-cyanooxolan-3-yl)amino]-2-fluoro-N-methylbenzamide;deuterio(fluoro)methane;1-isocyano-4-isothiocyanato-2-(trifluoromethyl)benzene?
4-[(3-cyanooxolan-3-yl)amino]-2-fluoro-N-methylbenzamide;deuterio(fluoro)methane;1-isocyano-4-isothiocyanato-2-(trifluoromethyl)benzene has a molecular weight of 526.51 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyanooxolan-3-yl)amino]-2-fluoro-N-methylbenzamide;deuterio(fluoro)methane;1-isocyano-4-isothiocyanato-2-(trifluoromethyl)benzene is sourced from PubChem (CID 160610133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).