amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate;pyrrolidine

C26H28F3N3O — CID 143910321

IUPACamino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate;pyrrolidine
SMILESC1CCNC1.Cc1ccc(C/N=C(\ON)c2ccc(-c3ccccc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H19F3N2O.C4H9N/c1-15-7-9-16(10-8-15)14-27-21(28-26)18-11-12-19(17-5-3-2-4-6-17)20(13-18)22(23,24)25;1-2-4-5-3-1/h2-13H,14,26H2,1H3;5H,1-4H2/b27-21-;
InChIKeyNBERZUYPJLFBJS-DJILMAANSA-N
MW455.52 g/mol
LogP5.89
Rot. Bonds4

About amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate;pyrrolidine

amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate;pyrrolidine (PubChem CID 143910321) has the molecular formula C26H28F3N3O and a molecular weight of 455.52 g/mol. Its IUPAC name is amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate;pyrrolidine.

Molecular Properties

Compound Nameamino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate;pyrrolidine
PubChem CID143910321
Molecular FormulaC26H28F3N3O
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Nameamino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate;pyrrolidine
SMILESC1CCNC1.Cc1ccc(C/N=C(\ON)c2ccc(-c3ccccc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H19F3N2O.C4H9N/c1-15-7-9-16(10-8-15)14-27-21(28-26)18-11-12-19(17-5-3-2-4-6-17)20(13-18)22(23,24)25;1-2-4-5-3-1/h2-13H,14,26H2,1H3;5H,1-4H2/b27-21-;
InChIKeyNBERZUYPJLFBJS-DJILMAANSA-N
XLogP5.89
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

4-[[4-[(E)-N-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]butan-2-one
CID 89097113
3-[[4-[(E)-C-methyl-N-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal
CID 126659331
3-[[2-ethyl-4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal
CID 126659413
N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanimine
CID 140266085
formaldehyde;4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide
CID 143634125
N-cyclobutyl-6-[5-[4-(2-fluorophenyl)-3-methylphenyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 143881706
5-[4-Phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazole
CID 143909936
amino 4-phenyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenecarboximidate
CID 143910011
3-(2-Methylphenyl)-5-[3-phenyl-5-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole
CID 143910029
CID 171931188
CID 171931188
4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide
CID 143634126
amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate
CID 143910322

Frequently Asked Questions

What is the IUPAC name of amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate;pyrrolidine?
The IUPAC name of amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate;pyrrolidine (CID 143910321) is amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate;pyrrolidine.
What is the SMILES notation for amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate;pyrrolidine?
The canonical SMILES for amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate;pyrrolidine is C1CCNC1.Cc1ccc(C/N=C(\ON)c2ccc(-c3ccccc3)c(C(F)(F)F)c2)cc1.
What is the InChIKey of amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate;pyrrolidine?
The InChIKey is NBERZUYPJLFBJS-DJILMAANSA-N. The full InChI is InChI=1S/C22H19F3N2O.C4H9N/c1-15-7-9-16(10-8-15)14-27-21(28-26)18-11-12-19(17-5-3-2-4-6-17)20(13-18)22(23,24)25;1-2-4-5-3-1/h2-13H,14,26H2,1H3;5H,1-4H2/b27-21-;.
What are the key properties of amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate;pyrrolidine?
amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate;pyrrolidine has a molecular weight of 455.52 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate;pyrrolidine is sourced from PubChem (CID 143910321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).