N-[(2R)-2-[3-[5-ethenyl-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]propyl]-N-methyl-N'-(methylideneamino)methanimidamide

C22H24F3N5O — CID 171511149

IUPACN-[(2R)-2-[3-[5-ethenyl-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]propyl]-N-methyl-N'-(methylideneamino)methanimidamide
SMILESC=Cc1ccccn(-c2cccc([C@@H](C)CN(C)/C=N\N=C)c2)c(=O)n(C(F)(F)F)c1
InChIInChI=1S/C22H24F3N5O/c1-5-18-9-6-7-12-29(21(31)30(15-18)22(23,24)25)20-11-8-10-19(13-20)17(2)14-28(4)16-27-26-3/h5-13,15-17H,1,3,14H2,2,4H3/b9-6-,12-7-,18-15-,27-16-/t17-/m0/s1
InChIKeyJGQGEDWJNOVEKT-CZHVAGLBSA-N
MW431.46 g/mol
LogP4.56
Rot. Bonds7

About N-[(2R)-2-[3-[5-ethenyl-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]propyl]-N-methyl-N'-(methylideneamino)methanimidamide

N-[(2R)-2-[3-[5-ethenyl-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]propyl]-N-methyl-N'-(methylideneamino)methanimidamide (PubChem CID 171511149) has the molecular formula C22H24F3N5O and a molecular weight of 431.46 g/mol. Its IUPAC name is N-[(2R)-2-[3-[5-ethenyl-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]propyl]-N-methyl-N'-(methylideneamino)methanimidamide.

Molecular Properties

Compound NameN-[(2R)-2-[3-[5-ethenyl-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]propyl]-N-methyl-N'-(methylideneamino)methanimidamide
PubChem CID171511149
Molecular FormulaC22H24F3N5O
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC NameN-[(2R)-2-[3-[5-ethenyl-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]propyl]-N-methyl-N'-(methylideneamino)methanimidamide
SMILESC=Cc1ccccn(-c2cccc([C@@H](C)CN(C)/C=N\N=C)c2)c(=O)n(C(F)(F)F)c1
InChIInChI=1S/C22H24F3N5O/c1-5-18-9-6-7-12-29(21(31)30(15-18)22(23,24)25)20-11-8-10-19(13-20)17(2)14-28(4)16-27-26-3/h5-13,15-17H,1,3,14H2,2,4H3/b9-6-,12-7-,18-15-,27-16-/t17-/m0/s1
InChIKeyJGQGEDWJNOVEKT-CZHVAGLBSA-N
XLogP4.56
TPSA54.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[3-[5-ethenyl-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]propyl]-N-methyl-N'-(methylideneamino)methanimidamide?
The IUPAC name of N-[(2R)-2-[3-[5-ethenyl-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]propyl]-N-methyl-N'-(methylideneamino)methanimidamide (CID 171511149) is N-[(2R)-2-[3-[5-ethenyl-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]propyl]-N-methyl-N'-(methylideneamino)methanimidamide.
What is the SMILES notation for N-[(2R)-2-[3-[5-ethenyl-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]propyl]-N-methyl-N'-(methylideneamino)methanimidamide?
The canonical SMILES for N-[(2R)-2-[3-[5-ethenyl-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]propyl]-N-methyl-N'-(methylideneamino)methanimidamide is C=Cc1ccccn(-c2cccc([C@@H](C)CN(C)/C=N\N=C)c2)c(=O)n(C(F)(F)F)c1.
What is the InChIKey of N-[(2R)-2-[3-[5-ethenyl-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]propyl]-N-methyl-N'-(methylideneamino)methanimidamide?
The InChIKey is JGQGEDWJNOVEKT-CZHVAGLBSA-N. The full InChI is InChI=1S/C22H24F3N5O/c1-5-18-9-6-7-12-29(21(31)30(15-18)22(23,24)25)20-11-8-10-19(13-20)17(2)14-28(4)16-27-26-3/h5-13,15-17H,1,3,14H2,2,4H3/b9-6-,12-7-,18-15-,27-16-/t17-/m0/s1.
What are the key properties of N-[(2R)-2-[3-[5-ethenyl-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]propyl]-N-methyl-N'-(methylideneamino)methanimidamide?
N-[(2R)-2-[3-[5-ethenyl-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]propyl]-N-methyl-N'-(methylideneamino)methanimidamide has a molecular weight of 431.46 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[3-[5-ethenyl-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]propyl]-N-methyl-N'-(methylideneamino)methanimidamide is sourced from PubChem (CID 171511149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).