5,5,5-trifluoro-N-[(1E)-2-[6-methylidene-1-[(5-propyl-2H-pyrrol-3-yl)methyl]pyridazin-3-yl]buta-1,3-dienyl]pentan-2-imine

C22H27F3N4 — CID 170204756

IUPAC5,5,5-trifluoro-N-[(1E)-2-[6-methylidene-1-[(5-propyl-2H-pyrrol-3-yl)methyl]pyridazin-3-yl]buta-1,3-dienyl]pentan-2-imine
SMILESC=C/C(=C\N=C(/C)CCC(F)(F)F)C1=NN(CC2=CC(CCC)=NC2)C(=C)C=C1
InChIInChI=1S/C22H27F3N4/c1-5-7-20-12-18(13-27-20)15-29-17(4)8-9-21(28-29)19(6-2)14-26-16(3)10-11-22(23,24)25/h6,8-9,12,14H,2,4-5,7,10-11,13,15H2,1,3H3/b19-14+,26-16+
InChIKeyAVJXVHWWHULKRO-ILEHTTPLSA-N
MW404.48 g/mol
LogP5.78
Rot. Bonds9

About 5,5,5-trifluoro-N-[(1E)-2-[6-methylidene-1-[(5-propyl-2H-pyrrol-3-yl)methyl]pyridazin-3-yl]buta-1,3-dienyl]pentan-2-imine

5,5,5-trifluoro-N-[(1E)-2-[6-methylidene-1-[(5-propyl-2H-pyrrol-3-yl)methyl]pyridazin-3-yl]buta-1,3-dienyl]pentan-2-imine (PubChem CID 170204756) has the molecular formula C22H27F3N4 and a molecular weight of 404.48 g/mol. Its IUPAC name is 5,5,5-trifluoro-N-[(1E)-2-[6-methylidene-1-[(5-propyl-2H-pyrrol-3-yl)methyl]pyridazin-3-yl]buta-1,3-dienyl]pentan-2-imine.

Molecular Properties

Compound Name5,5,5-trifluoro-N-[(1E)-2-[6-methylidene-1-[(5-propyl-2H-pyrrol-3-yl)methyl]pyridazin-3-yl]buta-1,3-dienyl]pentan-2-imine
PubChem CID170204756
Molecular FormulaC22H27F3N4
Molecular Weight404.48 g/mol
Exact Mass404.22
IUPAC Name5,5,5-trifluoro-N-[(1E)-2-[6-methylidene-1-[(5-propyl-2H-pyrrol-3-yl)methyl]pyridazin-3-yl]buta-1,3-dienyl]pentan-2-imine
SMILESC=C/C(=C\N=C(/C)CCC(F)(F)F)C1=NN(CC2=CC(CCC)=NC2)C(=C)C=C1
InChIInChI=1S/C22H27F3N4/c1-5-7-20-12-18(13-27-20)15-29-17(4)8-9-21(28-29)19(6-2)14-26-16(3)10-11-22(23,24)25/h6,8-9,12,14H,2,4-5,7,10-11,13,15H2,1,3H3/b19-14+,26-16+
InChIKeyAVJXVHWWHULKRO-ILEHTTPLSA-N
XLogP5.78
TPSA40.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-N-[(1E)-2-[6-methylidene-1-[(5-propyl-2H-pyrrol-3-yl)methyl]pyridazin-3-yl]buta-1,3-dienyl]pentan-2-imine?
The IUPAC name of 5,5,5-trifluoro-N-[(1E)-2-[6-methylidene-1-[(5-propyl-2H-pyrrol-3-yl)methyl]pyridazin-3-yl]buta-1,3-dienyl]pentan-2-imine (CID 170204756) is 5,5,5-trifluoro-N-[(1E)-2-[6-methylidene-1-[(5-propyl-2H-pyrrol-3-yl)methyl]pyridazin-3-yl]buta-1,3-dienyl]pentan-2-imine.
What is the SMILES notation for 5,5,5-trifluoro-N-[(1E)-2-[6-methylidene-1-[(5-propyl-2H-pyrrol-3-yl)methyl]pyridazin-3-yl]buta-1,3-dienyl]pentan-2-imine?
The canonical SMILES for 5,5,5-trifluoro-N-[(1E)-2-[6-methylidene-1-[(5-propyl-2H-pyrrol-3-yl)methyl]pyridazin-3-yl]buta-1,3-dienyl]pentan-2-imine is C=C/C(=C\N=C(/C)CCC(F)(F)F)C1=NN(CC2=CC(CCC)=NC2)C(=C)C=C1.
What is the InChIKey of 5,5,5-trifluoro-N-[(1E)-2-[6-methylidene-1-[(5-propyl-2H-pyrrol-3-yl)methyl]pyridazin-3-yl]buta-1,3-dienyl]pentan-2-imine?
The InChIKey is AVJXVHWWHULKRO-ILEHTTPLSA-N. The full InChI is InChI=1S/C22H27F3N4/c1-5-7-20-12-18(13-27-20)15-29-17(4)8-9-21(28-29)19(6-2)14-26-16(3)10-11-22(23,24)25/h6,8-9,12,14H,2,4-5,7,10-11,13,15H2,1,3H3/b19-14+,26-16+.
What are the key properties of 5,5,5-trifluoro-N-[(1E)-2-[6-methylidene-1-[(5-propyl-2H-pyrrol-3-yl)methyl]pyridazin-3-yl]buta-1,3-dienyl]pentan-2-imine?
5,5,5-trifluoro-N-[(1E)-2-[6-methylidene-1-[(5-propyl-2H-pyrrol-3-yl)methyl]pyridazin-3-yl]buta-1,3-dienyl]pentan-2-imine has a molecular weight of 404.48 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-N-[(1E)-2-[6-methylidene-1-[(5-propyl-2H-pyrrol-3-yl)methyl]pyridazin-3-yl]buta-1,3-dienyl]pentan-2-imine is sourced from PubChem (CID 170204756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).