(4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[(Z)-2-(methylamino)pent-2-enylidene]pyridazin-3-amine;octane

C29H42F4N4 — CID 166548455

IUPAC(4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[(Z)-2-(methylamino)pent-2-enylidene]pyridazin-3-amine;octane
SMILESC/C=c1\c(C)nnc(NCc2cccc(C(F)(F)F)c2F)\c1=C\C(=C\CC)NC.CCCCCCCC
InChIInChI=1S/C21H24F4N4.C8H18/c1-5-8-15(26-4)11-17-16(6-2)13(3)28-29-20(17)27-12-14-9-7-10-18(19(14)22)21(23,24)25;1-3-5-7-8-6-4-2/h6-11,26H,5,12H2,1-4H3,(H,27,29);3-8H2,1-2H3/b15-8-,16-6+,17-11+;
InChIKeyMNNPJFKWPABFDO-VQWCYBBFSA-N
MW522.68 g/mol
LogP7.02
Rot. Bonds11

About (4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[(Z)-2-(methylamino)pent-2-enylidene]pyridazin-3-amine;octane

(4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[(Z)-2-(methylamino)pent-2-enylidene]pyridazin-3-amine;octane (PubChem CID 166548455) has the molecular formula C29H42F4N4 and a molecular weight of 522.68 g/mol. Its IUPAC name is (4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[(Z)-2-(methylamino)pent-2-enylidene]pyridazin-3-amine;octane.

Molecular Properties

Compound Name(4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[(Z)-2-(methylamino)pent-2-enylidene]pyridazin-3-amine;octane
PubChem CID166548455
Molecular FormulaC29H42F4N4
Molecular Weight522.68 g/mol
Exact Mass522.33
IUPAC Name(4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[(Z)-2-(methylamino)pent-2-enylidene]pyridazin-3-amine;octane
SMILESC/C=c1\c(C)nnc(NCc2cccc(C(F)(F)F)c2F)\c1=C\C(=C\CC)NC.CCCCCCCC
InChIInChI=1S/C21H24F4N4.C8H18/c1-5-8-15(26-4)11-17-16(6-2)13(3)28-29-20(17)27-12-14-9-7-10-18(19(14)22)21(23,24)25;1-3-5-7-8-6-4-2/h6-11,26H,5,12H2,1-4H3,(H,27,29);3-8H2,1-2H3/b15-8-,16-6+,17-11+;
InChIKeyMNNPJFKWPABFDO-VQWCYBBFSA-N
XLogP7.02
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[2-(methylamino)prop-2-enylidene]pyridazin-3-amine;oxolane
CID 166548633
(4E,5E)-5-ethylidene-6-methyl-4-(2-methylprop-2-enylidene)-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyridazin-3-amine
CID 166548541
5-ethyl-5,8-dimethyldecan-3-amine;(4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-(2-methylprop-2-enylidene)pyridazin-3-amine
CID 166548711
(4E,5E)-4-[2-(2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-2-enylidene]-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyridazin-3-amine;ethane
CID 166548875
(4E,5E)-5-ethylidene-6-methyl-4-(2-methylprop-2-enylidene)-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyridazin-3-amine;3-ethyl-1-methyl-3-(2-methylbutyl)azetidine
CID 166548573
3-[[[(4E,5E)-5-ethylidene-4-[(Z)-2-(4-formylpiperazin-1-yl)pent-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile
CID 166548549
N-decyl-2-fluoro-3-(trifluoromethyl)aniline
CID 151081147
1-(2,2-dimethylpropyl)-2-fluoro-3-(trifluoromethyl)benzene
CID 121403127
4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-methylquinoline-8-carboxamide
CID 122185970
tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 86617534
1-[2-fluoro-3-(trifluoromethyl)phenyl]-N-methoxymethanamine
CID 117319008
1-(4-butyl-2-methylphenyl)-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea
CID 3772234

Frequently Asked Questions

What is the IUPAC name of (4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[(Z)-2-(methylamino)pent-2-enylidene]pyridazin-3-amine;octane?
The IUPAC name of (4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[(Z)-2-(methylamino)pent-2-enylidene]pyridazin-3-amine;octane (CID 166548455) is (4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[(Z)-2-(methylamino)pent-2-enylidene]pyridazin-3-amine;octane.
What is the SMILES notation for (4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[(Z)-2-(methylamino)pent-2-enylidene]pyridazin-3-amine;octane?
The canonical SMILES for (4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[(Z)-2-(methylamino)pent-2-enylidene]pyridazin-3-amine;octane is C/C=c1\c(C)nnc(NCc2cccc(C(F)(F)F)c2F)\c1=C\C(=C\CC)NC.CCCCCCCC.
What is the InChIKey of (4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[(Z)-2-(methylamino)pent-2-enylidene]pyridazin-3-amine;octane?
The InChIKey is MNNPJFKWPABFDO-VQWCYBBFSA-N. The full InChI is InChI=1S/C21H24F4N4.C8H18/c1-5-8-15(26-4)11-17-16(6-2)13(3)28-29-20(17)27-12-14-9-7-10-18(19(14)22)21(23,24)25;1-3-5-7-8-6-4-2/h6-11,26H,5,12H2,1-4H3,(H,27,29);3-8H2,1-2H3/b15-8-,16-6+,17-11+;.
What are the key properties of (4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[(Z)-2-(methylamino)pent-2-enylidene]pyridazin-3-amine;octane?
(4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[(Z)-2-(methylamino)pent-2-enylidene]pyridazin-3-amine;octane has a molecular weight of 522.68 g/mol, XLogP of 7.02, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[(Z)-2-(methylamino)pent-2-enylidene]pyridazin-3-amine;octane is sourced from PubChem (CID 166548455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).