3-(4-methylpiperazin-1-yl)-5-[(E)-2-phenylethenyl]-6-(trifluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene

C18H19F3IN3 — CID 162586854

IUPAC3-(4-methylpiperazin-1-yl)-5-[(E)-2-phenylethenyl]-6-(trifluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene
SMILESCN1CCN(C2=NI=C(C(F)(F)F)C(/C=C/c3ccccc3)=C2)CC1
InChIInChI=1S/C18H19F3IN3/c1-24-9-11-25(12-10-24)16-13-15(17(22-23-16)18(19,20)21)8-7-14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3/b8-7+
InChIKeyWNTCDZXBPGBLQF-BQYQJAHWSA-N
MW461.27 g/mol
LogP3.91
Rot. Bonds2

About 3-(4-methylpiperazin-1-yl)-5-[(E)-2-phenylethenyl]-6-(trifluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene

3-(4-methylpiperazin-1-yl)-5-[(E)-2-phenylethenyl]-6-(trifluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene (PubChem CID 162586854) has the molecular formula C18H19F3IN3 and a molecular weight of 461.27 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-5-[(E)-2-phenylethenyl]-6-(trifluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-5-[(E)-2-phenylethenyl]-6-(trifluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene
PubChem CID162586854
Molecular FormulaC18H19F3IN3
Molecular Weight461.27 g/mol
Exact Mass461.06
IUPAC Name3-(4-methylpiperazin-1-yl)-5-[(E)-2-phenylethenyl]-6-(trifluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene
SMILESCN1CCN(C2=NI=C(C(F)(F)F)C(/C=C/c3ccccc3)=C2)CC1
InChIInChI=1S/C18H19F3IN3/c1-24-9-11-25(12-10-24)16-13-15(17(22-23-16)18(19,20)21)8-7-14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3/b8-7+
InChIKeyWNTCDZXBPGBLQF-BQYQJAHWSA-N
XLogP3.91
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.27
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylpiperazin-1-yl)-2-[(Z)-2-phenylethenyl]quinazoline
CID 92914556
1-methyl-4-[(E,2R)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl]piperazine
CID 134862077
N-[6-(4-methylpiperazin-1-yl)-2-(2-phenylethenyl)pyrimidin-4-yl]-1H-indazol-3-amine
CID 90754084
2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-methylpiperazin-1-yl)quinoxaline
CID 134125191
4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine
CID 122698648
4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine
CID 59007235
3-methyl-N-[6-(4-methylpiperazin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-imine
CID 137146950
2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoic acid
CID 69193587
(E)-3-[3-[(E)-3-[2-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 44818666
4-[(E)-2-phenylethenyl]-1,4-thiazinane 1,1-dioxide
CID 58283179
CID 70569152
CID 70569152
CID 70567885
CID 70567885

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-5-[(E)-2-phenylethenyl]-6-(trifluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-5-[(E)-2-phenylethenyl]-6-(trifluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene (CID 162586854) is 3-(4-methylpiperazin-1-yl)-5-[(E)-2-phenylethenyl]-6-(trifluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-5-[(E)-2-phenylethenyl]-6-(trifluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-5-[(E)-2-phenylethenyl]-6-(trifluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene is CN1CCN(C2=NI=C(C(F)(F)F)C(/C=C/c3ccccc3)=C2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-5-[(E)-2-phenylethenyl]-6-(trifluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene?
The InChIKey is WNTCDZXBPGBLQF-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H19F3IN3/c1-24-9-11-25(12-10-24)16-13-15(17(22-23-16)18(19,20)21)8-7-14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3/b8-7+.
What are the key properties of 3-(4-methylpiperazin-1-yl)-5-[(E)-2-phenylethenyl]-6-(trifluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene?
3-(4-methylpiperazin-1-yl)-5-[(E)-2-phenylethenyl]-6-(trifluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene has a molecular weight of 461.27 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-5-[(E)-2-phenylethenyl]-6-(trifluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene is sourced from PubChem (CID 162586854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).