1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)methanimine

C34H30F8N8 — CID 91399709

IUPAC1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)methanimine
SMILESFc1ccc(C(F)(F)F)c(C(=NN=C(c2cc(F)ccc2C(F)(F)F)N2CCN(c3ccccn3)CC2)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C34H30F8N8/c35-23-7-9-27(33(37,38)39)25(21-23)31(49-17-13-47(14-18-49)29-5-1-3-11-43-29)45-46-32(26-22-24(36)8-10-28(26)34(40,41)42)50-19-15-48(16-20-50)30-6-2-4-12-44-30/h1-12,21-22H,13-20H2
InChIKeyDFGBFLUZWDSOBZ-UHFFFAOYSA-N
MW702.65 g/mol
LogP6.55
Rot. Bonds5

About 1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)methanimine

1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)methanimine (PubChem CID 91399709) has the molecular formula C34H30F8N8 and a molecular weight of 702.65 g/mol. Its IUPAC name is 1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)methanimine.

Molecular Properties

Compound Name1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)methanimine
PubChem CID91399709
Molecular FormulaC34H30F8N8
Molecular Weight702.65 g/mol
Exact Mass702.25
IUPAC Name1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)methanimine
SMILESFc1ccc(C(F)(F)F)c(C(=NN=C(c2cc(F)ccc2C(F)(F)F)N2CCN(c3ccccn3)CC2)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C34H30F8N8/c35-23-7-9-27(33(37,38)39)25(21-23)31(49-17-13-47(14-18-49)29-5-1-3-11-43-29)45-46-32(26-22-24(36)8-10-28(26)34(40,41)42)50-19-15-48(16-20-50)30-6-2-4-12-44-30/h1-12,21-22H,13-20H2
InChIKeyDFGBFLUZWDSOBZ-UHFFFAOYSA-N
XLogP6.55
TPSA63.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.65
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-pyridin-2-yl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 110452554
[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 71802804
[5-fluoro-2-(trifluoromethyl)phenyl]-[4-(1,2,4-triazin-3-yl)piperazin-1-yl]methanone
CID 53493507
1-fluoro-4-pyridin-2-ylpiperazine
CID 143401045
1-[(2-chloro-4-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine
CID 17376667
1-[4-(4-fluorophenyl)but-1-en-3-yn-2-yl]-4-pyridin-2-ylpiperazine
CID 20763871
N-[(2-bromo-5-fluorophenyl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221387
1-(4-fluoro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine
CID 133315766
4,4,4-trifluoro-1-(4-pyridin-2-ylpiperazin-1-yl)but-2-en-1-one
CID 68640623
1-[2-(chloromethyl)-4-fluorophenyl]-4-pyridin-2-ylpiperazine
CID 43313513
N-(4-fluorophenyl)-2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 108512673
2-[4-chloro-3-(trifluoromethyl)anilino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004830

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)methanimine?
The IUPAC name of 1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)methanimine (CID 91399709) is 1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)methanimine.
What is the SMILES notation for 1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)methanimine?
The canonical SMILES for 1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)methanimine is Fc1ccc(C(F)(F)F)c(C(=NN=C(c2cc(F)ccc2C(F)(F)F)N2CCN(c3ccccn3)CC2)N2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of 1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)methanimine?
The InChIKey is DFGBFLUZWDSOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F8N8/c35-23-7-9-27(33(37,38)39)25(21-23)31(49-17-13-47(14-18-49)29-5-1-3-11-43-29)45-46-32(26-22-24(36)8-10-28(26)34(40,41)42)50-19-15-48(16-20-50)30-6-2-4-12-44-30/h1-12,21-22H,13-20H2.
What are the key properties of 1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)methanimine?
1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)methanimine has a molecular weight of 702.65 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)methanimine is sourced from PubChem (CID 91399709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).