(1Z,3E)-1-N'-ethyl-4-N'-(3-ethyl-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4,4-tetramine

C23H26F3N5 — CID 162578294

IUPAC(1Z,3E)-1-N'-ethyl-4-N'-(3-ethyl-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4,4-tetramine
SMILESCCN/C(N)=C(/C=C(\N)NC1=NC(CC)c2ccccc21)c1ccccc1C(F)(F)F
InChIInChI=1S/C23H26F3N5/c1-3-19-15-10-5-6-11-16(15)22(30-19)31-20(27)13-17(21(28)29-4-2)14-9-7-8-12-18(14)23(24,25)26/h5-13,19,29H,3-4,27-28H2,1-2H3,(H,30,31)/b20-13+,21-17-
InChIKeyJRIMYGIRZYYLNI-QBWZCQBYSA-N
MW429.49 g/mol
LogP4.24
Rot. Bonds6

About (1Z,3E)-1-N'-ethyl-4-N'-(3-ethyl-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4,4-tetramine

(1Z,3E)-1-N'-ethyl-4-N'-(3-ethyl-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4,4-tetramine (PubChem CID 162578294) has the molecular formula C23H26F3N5 and a molecular weight of 429.49 g/mol. Its IUPAC name is (1Z,3E)-1-N'-ethyl-4-N'-(3-ethyl-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4,4-tetramine.

Molecular Properties

Compound Name(1Z,3E)-1-N'-ethyl-4-N'-(3-ethyl-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4,4-tetramine
PubChem CID162578294
Molecular FormulaC23H26F3N5
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Name(1Z,3E)-1-N'-ethyl-4-N'-(3-ethyl-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4,4-tetramine
SMILESCCN/C(N)=C(/C=C(\N)NC1=NC(CC)c2ccccc21)c1ccccc1C(F)(F)F
InChIInChI=1S/C23H26F3N5/c1-3-19-15-10-5-6-11-16(15)22(30-19)31-20(27)13-17(21(28)29-4-2)14-9-7-8-12-18(14)23(24,25)26/h5-13,19,29H,3-4,27-28H2,1-2H3,(H,30,31)/b20-13+,21-17-
InChIKeyJRIMYGIRZYYLNI-QBWZCQBYSA-N
XLogP4.24
TPSA88.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1Z,3E)-1-N'-ethyl-4-N'-(3-ethyl-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4,4-tetramine with MolForge

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Related Compounds

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CID 142127831
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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-1-N'-ethyl-4-N'-(3-ethyl-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4,4-tetramine?
The IUPAC name of (1Z,3E)-1-N'-ethyl-4-N'-(3-ethyl-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4,4-tetramine (CID 162578294) is (1Z,3E)-1-N'-ethyl-4-N'-(3-ethyl-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4,4-tetramine.
What is the SMILES notation for (1Z,3E)-1-N'-ethyl-4-N'-(3-ethyl-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4,4-tetramine?
The canonical SMILES for (1Z,3E)-1-N'-ethyl-4-N'-(3-ethyl-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4,4-tetramine is CCN/C(N)=C(/C=C(\N)NC1=NC(CC)c2ccccc21)c1ccccc1C(F)(F)F.
What is the InChIKey of (1Z,3E)-1-N'-ethyl-4-N'-(3-ethyl-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4,4-tetramine?
The InChIKey is JRIMYGIRZYYLNI-QBWZCQBYSA-N. The full InChI is InChI=1S/C23H26F3N5/c1-3-19-15-10-5-6-11-16(15)22(30-19)31-20(27)13-17(21(28)29-4-2)14-9-7-8-12-18(14)23(24,25)26/h5-13,19,29H,3-4,27-28H2,1-2H3,(H,30,31)/b20-13+,21-17-.
What are the key properties of (1Z,3E)-1-N'-ethyl-4-N'-(3-ethyl-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4,4-tetramine?
(1Z,3E)-1-N'-ethyl-4-N'-(3-ethyl-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4,4-tetramine has a molecular weight of 429.49 g/mol, XLogP of 4.24, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-1-N'-ethyl-4-N'-(3-ethyl-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4,4-tetramine is sourced from PubChem (CID 162578294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).