3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenecarboximidate

C20H21F3N3O- — CID 151604573

IUPAC3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenecarboximidate
SMILES[H]/N=C(\[O-])c1cccc(-c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C20H22F3N3O/c1-25-7-9-26(10-8-25)13-17-6-5-15(12-18(17)20(21,22)23)14-3-2-4-16(11-14)19(24)27/h2-6,11-12H,7-10,13H2,1H3,(H2,24,27)/p-1
InChIKeyQLEVQHMBNRWXLE-UHFFFAOYSA-M
MW376.40 g/mol
LogP2.81
Rot. Bonds4

About 3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenecarboximidate

3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenecarboximidate (PubChem CID 151604573) has the molecular formula C20H21F3N3O- and a molecular weight of 376.40 g/mol. Its IUPAC name is 3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenecarboximidate.

Molecular Properties

Compound Name3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenecarboximidate
PubChem CID151604573
Molecular FormulaC20H21F3N3O-
Molecular Weight376.40 g/mol
Exact Mass376.16
IUPAC Name3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenecarboximidate
SMILES[H]/N=C(\[O-])c1cccc(-c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C20H22F3N3O/c1-25-7-9-26(10-8-25)13-17-6-5-15(12-18(17)20(21,22)23)14-3-2-4-16(11-14)19(24)27/h2-6,11-12H,7-10,13H2,1H3,(H2,24,27)/p-1
InChIKeyQLEVQHMBNRWXLE-UHFFFAOYSA-M
XLogP2.81
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 52.81
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'}

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Related Compounds

2-[4-[4-[(4-Ethylpiperazin-1-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 46829260
2-[4-[4-[[4-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperazin-1-yl]methyl]-3-methylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 89215652
1-[[4-[4-(Cyclopentyloxymethyl)phenyl]-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine
CID 126671165
1-[[4-[4-(Cyclopentyloxymethyl)-3-(trifluoromethyl)phenyl]phenyl]methyl]-4-methylpiperazine
CID 126671884
(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanimine
CID 126686462
N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanimine
CID 140266085
(E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 140961415
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 4-phenyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenecarboximidate
CID 143910011
amino N-[(4-methylphenyl)methyl]-4-phenyl-3-(trifluoromethyl)benzenecarboximidate;pyrrolidine
CID 143910321
[4-[(4-Ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methanol
CID 154136864

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenecarboximidate?
The IUPAC name of 3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenecarboximidate (CID 151604573) is 3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenecarboximidate.
What is the SMILES notation for 3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenecarboximidate?
The canonical SMILES for 3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenecarboximidate is [H]/N=C(\[O-])c1cccc(-c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenecarboximidate?
The InChIKey is QLEVQHMBNRWXLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22F3N3O/c1-25-7-9-26(10-8-25)13-17-6-5-15(12-18(17)20(21,22)23)14-3-2-4-16(11-14)19(24)27/h2-6,11-12H,7-10,13H2,1H3,(H2,24,27)/p-1.
What are the key properties of 3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenecarboximidate?
3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenecarboximidate has a molecular weight of 376.40 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenecarboximidate is sourced from PubChem (CID 151604573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).