amino 4-phenyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenecarboximidate

C26H26F3N3O — CID 143910011

IUPACamino 4-phenyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenecarboximidate
SMILESNO/C(=N\Cc1ccc(CN2CCCC2)cc1)c1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H26F3N3O/c27-26(28,29)24-16-22(12-13-23(24)21-6-2-1-3-7-21)25(33-30)31-17-19-8-10-20(11-9-19)18-32-14-4-5-15-32/h1-3,6-13,16H,4-5,14-15,17-18,30H2/b31-25-
InChIKeyXLRGCCQBMZYDKE-GDWJVWIDSA-N
MW453.51 g/mol
LogP5.81
Rot. Bonds6

About amino 4-phenyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenecarboximidate

amino 4-phenyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenecarboximidate (PubChem CID 143910011) has the molecular formula C26H26F3N3O and a molecular weight of 453.51 g/mol. Its IUPAC name is amino 4-phenyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenecarboximidate.

Molecular Properties

Compound Nameamino 4-phenyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenecarboximidate
PubChem CID143910011
Molecular FormulaC26H26F3N3O
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC Nameamino 4-phenyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenecarboximidate
SMILESNO/C(=N\Cc1ccc(CN2CCCC2)cc1)c1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H26F3N3O/c27-26(28,29)24-16-22(12-13-23(24)21-6-2-1-3-7-21)25(33-30)31-17-19-8-10-20(11-9-19)18-32-14-4-5-15-32/h1-3,6-13,16H,4-5,14-15,17-18,30H2/b31-25-
InChIKeyXLRGCCQBMZYDKE-GDWJVWIDSA-N
XLogP5.81
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.81
H-Bond Donors ≤ 51
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

1-[1-[[4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]pyrrolidin-3-yl]ethenol
CID 58145863
1-[1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]pyrrolidin-3-yl]ethenol
CID 123558071
(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanimine
CID 126686462
2-[[2-Ethyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 129171507
(E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 140961415
1-[4-(azetidin-1-ylmethyl)-3-fluorophenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 141298425
1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 141344130
5-[4-Phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazole
CID 143909936
amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate;pyrrolidine
CID 143910321
CID 155702666
CID 155702666
(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanimine;ethane
CID 166119080
amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate
CID 143910322

Frequently Asked Questions

What is the IUPAC name of amino 4-phenyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenecarboximidate?
The IUPAC name of amino 4-phenyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenecarboximidate (CID 143910011) is amino 4-phenyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenecarboximidate.
What is the SMILES notation for amino 4-phenyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenecarboximidate?
The canonical SMILES for amino 4-phenyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenecarboximidate is NO/C(=N\Cc1ccc(CN2CCCC2)cc1)c1ccc(-c2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of amino 4-phenyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenecarboximidate?
The InChIKey is XLRGCCQBMZYDKE-GDWJVWIDSA-N. The full InChI is InChI=1S/C26H26F3N3O/c27-26(28,29)24-16-22(12-13-23(24)21-6-2-1-3-7-21)25(33-30)31-17-19-8-10-20(11-9-19)18-32-14-4-5-15-32/h1-3,6-13,16H,4-5,14-15,17-18,30H2/b31-25-.
What are the key properties of amino 4-phenyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenecarboximidate?
amino 4-phenyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenecarboximidate has a molecular weight of 453.51 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-phenyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenecarboximidate is sourced from PubChem (CID 143910011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).