N'-[(2,4-difluorophenyl)methyl]-2-(ethylideneamino)-3-methyl-N-[1-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]but-2-enimidamide;2-methyloxane

C28H33F5N4O — CID 144502056

IUPACN'-[(2,4-difluorophenyl)methyl]-2-(ethylideneamino)-3-methyl-N-[1-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]but-2-enimidamide;2-methyloxane
SMILESC=C(N/C(=N/Cc1ccc(F)cc1F)C(/N=C/C)=C(C)C)c1cncc(C(F)(F)F)c1.CC1CCCCO1
InChIInChI=1S/C22H21F5N4.C6H12O/c1-5-29-20(13(2)3)21(30-11-15-6-7-18(23)9-19(15)24)31-14(4)16-8-17(12-28-10-16)22(25,26)27;1-6-4-2-3-5-7-6/h5-10,12H,4,11H2,1-3H3,(H,30,31);6H,2-5H2,1H3/b29-5+;
InChIKeyXQUOIZOOJJYDDV-DERWRQBSSA-N
MW536.59 g/mol
LogP7.50
Rot. Bonds6

About N'-[(2,4-difluorophenyl)methyl]-2-(ethylideneamino)-3-methyl-N-[1-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]but-2-enimidamide;2-methyloxane

N'-[(2,4-difluorophenyl)methyl]-2-(ethylideneamino)-3-methyl-N-[1-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]but-2-enimidamide;2-methyloxane (PubChem CID 144502056) has the molecular formula C28H33F5N4O and a molecular weight of 536.59 g/mol. Its IUPAC name is N'-[(2,4-difluorophenyl)methyl]-2-(ethylideneamino)-3-methyl-N-[1-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]but-2-enimidamide;2-methyloxane.

Molecular Properties

Compound NameN'-[(2,4-difluorophenyl)methyl]-2-(ethylideneamino)-3-methyl-N-[1-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]but-2-enimidamide;2-methyloxane
PubChem CID144502056
Molecular FormulaC28H33F5N4O
Molecular Weight536.59 g/mol
Exact Mass536.26
IUPAC NameN'-[(2,4-difluorophenyl)methyl]-2-(ethylideneamino)-3-methyl-N-[1-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]but-2-enimidamide;2-methyloxane
SMILESC=C(N/C(=N/Cc1ccc(F)cc1F)C(/N=C/C)=C(C)C)c1cncc(C(F)(F)F)c1.CC1CCCCO1
InChIInChI=1S/C22H21F5N4.C6H12O/c1-5-29-20(13(2)3)21(30-11-15-6-7-18(23)9-19(15)24)31-14(4)16-8-17(12-28-10-16)22(25,26)27;1-6-4-2-3-5-7-6/h5-10,12H,4,11H2,1-3H3,(H,30,31);6H,2-5H2,1H3/b29-5+;
InChIKeyXQUOIZOOJJYDDV-DERWRQBSSA-N
XLogP7.50
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.59
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(1E)-1-[3-(4-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]-4-methoxybutyl]pyridine-3-carboximidamide
CID 71179933
[(2S,4R)-1,1,1,5-tetrafluoro-4-[2-fluoro-5-[5-(N'-methylcarbamimidoyl)-3-pyridinyl]phenyl]pentan-2-yl] carbamimidate
CID 90308188
N-[(3-fluoro-2-pyridinyl)methyl]-7-[4-(trifluoromethyl)phenyl]-2,3,5a,6-tetrahydro-1,4-benzoxazepin-5-amine
CID 118297366
(4S,6S)-4-[5-[5-[(Z)-3-aminobut-2-enimidoyl]pyridin-3-yl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 118604375
(4S,6S)-4-[2-fluoro-5-[5-(3-iminobutanimidoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 123528283
4-[[5-(ethoxymethyl)-4-(4-fluorophenyl)-2-pyridin-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-yl]methyl]morpholine
CID 123737381
N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-3-(trifluoromethyl)pyridin-2-amine
CID 126539733
N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-3-fluoropyridin-2-amine
CID 126539735
2-Butoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,4-dihydropurin-6-amine
CID 132076870
(6Z)-6-[(E)-3-(2,4-difluorophenyl)-1-fluorobut-2-enylidene]-N-methyl-5-methylidene-2-pyridin-3-ylpyrimidin-4-amine
CID 135128063
(4S,6S)-4-[2,4-difluoro-5-(2-fluoro-3-pyridinyl)phenyl]-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine
CID 136992955
N'-[(E)-2-[(5Z)-5-[(Z)-1-(4-fluorophenyl)but-2-enylidene]-6-(pyridin-2-ylmethylimino)-1,4-dihydropyrimidin-2-yl]prop-1-enyl]-N-methylidenemethanimidamide
CID 137145021

Frequently Asked Questions

What is the IUPAC name of N'-[(2,4-difluorophenyl)methyl]-2-(ethylideneamino)-3-methyl-N-[1-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]but-2-enimidamide;2-methyloxane?
The IUPAC name of N'-[(2,4-difluorophenyl)methyl]-2-(ethylideneamino)-3-methyl-N-[1-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]but-2-enimidamide;2-methyloxane (CID 144502056) is N'-[(2,4-difluorophenyl)methyl]-2-(ethylideneamino)-3-methyl-N-[1-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]but-2-enimidamide;2-methyloxane.
What is the SMILES notation for N'-[(2,4-difluorophenyl)methyl]-2-(ethylideneamino)-3-methyl-N-[1-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]but-2-enimidamide;2-methyloxane?
The canonical SMILES for N'-[(2,4-difluorophenyl)methyl]-2-(ethylideneamino)-3-methyl-N-[1-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]but-2-enimidamide;2-methyloxane is C=C(N/C(=N/Cc1ccc(F)cc1F)C(/N=C/C)=C(C)C)c1cncc(C(F)(F)F)c1.CC1CCCCO1.
What is the InChIKey of N'-[(2,4-difluorophenyl)methyl]-2-(ethylideneamino)-3-methyl-N-[1-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]but-2-enimidamide;2-methyloxane?
The InChIKey is XQUOIZOOJJYDDV-DERWRQBSSA-N. The full InChI is InChI=1S/C22H21F5N4.C6H12O/c1-5-29-20(13(2)3)21(30-11-15-6-7-18(23)9-19(15)24)31-14(4)16-8-17(12-28-10-16)22(25,26)27;1-6-4-2-3-5-7-6/h5-10,12H,4,11H2,1-3H3,(H,30,31);6H,2-5H2,1H3/b29-5+;.
What are the key properties of N'-[(2,4-difluorophenyl)methyl]-2-(ethylideneamino)-3-methyl-N-[1-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]but-2-enimidamide;2-methyloxane?
N'-[(2,4-difluorophenyl)methyl]-2-(ethylideneamino)-3-methyl-N-[1-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]but-2-enimidamide;2-methyloxane has a molecular weight of 536.59 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,4-difluorophenyl)methyl]-2-(ethylideneamino)-3-methyl-N-[1-[5-(trifluoromethyl)-3-pyridinyl]ethenyl]but-2-enimidamide;2-methyloxane is sourced from PubChem (CID 144502056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).