N-benzyl-1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanimine oxide

C24H23F3N4O — CID 73002357

IUPACN-benzyl-1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanimine oxide
SMILES[O-][N+](=Cc1ccccc1N1CCN(c2ccc(C(F)(F)F)cn2)CC1)Cc1ccccc1
InChIInChI=1S/C24H23F3N4O/c25-24(26,27)21-10-11-23(28-16-21)30-14-12-29(13-15-30)22-9-5-4-8-20(22)18-31(32)17-19-6-2-1-3-7-19/h1-11,16,18H,12-15,17H2
InChIKeyZPSPWVOPTZCBEV-UHFFFAOYSA-N
MW440.47 g/mol
LogP4.56
Rot. Bonds5

About N-benzyl-1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanimine oxide

N-benzyl-1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanimine oxide (PubChem CID 73002357) has the molecular formula C24H23F3N4O and a molecular weight of 440.47 g/mol. Its IUPAC name is N-benzyl-1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanimine oxide.

Molecular Properties

Compound NameN-benzyl-1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanimine oxide
PubChem CID73002357
Molecular FormulaC24H23F3N4O
Molecular Weight440.47 g/mol
Exact Mass440.18
IUPAC NameN-benzyl-1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanimine oxide
SMILES[O-][N+](=Cc1ccccc1N1CCN(c2ccc(C(F)(F)F)cn2)CC1)Cc1ccccc1
InChIInChI=1S/C24H23F3N4O/c25-24(26,27)21-10-11-23(28-16-21)30-14-12-29(13-15-30)22-9-5-4-8-20(22)18-31(32)17-19-6-2-1-3-7-19/h1-11,16,18H,12-15,17H2
InChIKeyZPSPWVOPTZCBEV-UHFFFAOYSA-N
XLogP4.56
TPSA45.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-methyl-3-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]prop-2-enoic acid
CID 170873040
N-benzyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine
CID 119111040
1-[(E)-3-phenylprop-2-enyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 44768199
6-(trifluoromethyl)-4-[2-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]ethenyl]-1H-pyrimidin-2-one
CID 91098812
1-(3-chloro-4-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 133352551
3-piperidin-1-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
CID 165433334
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridin-3-amine
CID 2741603
1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 2760779
1-phenyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanesulfonamide
CID 121142963
1-[(2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 78782251
[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]azanium
CID 28873857

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanimine oxide?
The IUPAC name of N-benzyl-1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanimine oxide (CID 73002357) is N-benzyl-1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanimine oxide.
What is the SMILES notation for N-benzyl-1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanimine oxide?
The canonical SMILES for N-benzyl-1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanimine oxide is [O-][N+](=Cc1ccccc1N1CCN(c2ccc(C(F)(F)F)cn2)CC1)Cc1ccccc1.
What is the InChIKey of N-benzyl-1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanimine oxide?
The InChIKey is ZPSPWVOPTZCBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O/c25-24(26,27)21-10-11-23(28-16-21)30-14-12-29(13-15-30)22-9-5-4-8-20(22)18-31(32)17-19-6-2-1-3-7-19/h1-11,16,18H,12-15,17H2.
What are the key properties of N-benzyl-1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanimine oxide?
N-benzyl-1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanimine oxide has a molecular weight of 440.47 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanimine oxide is sourced from PubChem (CID 73002357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).