(Z,3S)-4-N-[(E)-1-(2,5-difluorophenyl)ethylideneamino]-3-ethenyl-4-N-(3-fluorobut-1-en-2-yl)-4-methyl-5-propan-2-ylideneoct-6-ene-1,4-diamine

C26H36F3N3 — CID 143795118

IUPAC(Z,3S)-4-N-[(E)-1-(2,5-difluorophenyl)ethylideneamino]-3-ethenyl-4-N-(3-fluorobut-1-en-2-yl)-4-methyl-5-propan-2-ylideneoct-6-ene-1,4-diamine
SMILESC=C[C@H](CCN)C(C)(C(/C=C\C)=C(C)C)N(/N=C(\C)c1cc(F)ccc1F)C(=C)C(C)F
InChIInChI=1S/C26H36F3N3/c1-9-11-24(17(3)4)26(8,21(10-2)14-15-30)32(20(7)18(5)27)31-19(6)23-16-22(28)12-13-25(23)29/h9-13,16,18,21H,2,7,14-15,30H2,1,3-6,8H3/b11-9-,31-19+/t18?,21-,26?/m1/s1
InChIKeyNSWSBNLLXOQUGR-DCFMLSCGSA-N
MW447.59 g/mol
LogP6.68
Rot. Bonds11

About (Z,3S)-4-N-[(E)-1-(2,5-difluorophenyl)ethylideneamino]-3-ethenyl-4-N-(3-fluorobut-1-en-2-yl)-4-methyl-5-propan-2-ylideneoct-6-ene-1,4-diamine

(Z,3S)-4-N-[(E)-1-(2,5-difluorophenyl)ethylideneamino]-3-ethenyl-4-N-(3-fluorobut-1-en-2-yl)-4-methyl-5-propan-2-ylideneoct-6-ene-1,4-diamine (PubChem CID 143795118) has the molecular formula C26H36F3N3 and a molecular weight of 447.59 g/mol. Its IUPAC name is (Z,3S)-4-N-[(E)-1-(2,5-difluorophenyl)ethylideneamino]-3-ethenyl-4-N-(3-fluorobut-1-en-2-yl)-4-methyl-5-propan-2-ylideneoct-6-ene-1,4-diamine.

Molecular Properties

Compound Name(Z,3S)-4-N-[(E)-1-(2,5-difluorophenyl)ethylideneamino]-3-ethenyl-4-N-(3-fluorobut-1-en-2-yl)-4-methyl-5-propan-2-ylideneoct-6-ene-1,4-diamine
PubChem CID143795118
Molecular FormulaC26H36F3N3
Molecular Weight447.59 g/mol
Exact Mass447.29
IUPAC Name(Z,3S)-4-N-[(E)-1-(2,5-difluorophenyl)ethylideneamino]-3-ethenyl-4-N-(3-fluorobut-1-en-2-yl)-4-methyl-5-propan-2-ylideneoct-6-ene-1,4-diamine
SMILESC=C[C@H](CCN)C(C)(C(/C=C\C)=C(C)C)N(/N=C(\C)c1cc(F)ccc1F)C(=C)C(C)F
InChIInChI=1S/C26H36F3N3/c1-9-11-24(17(3)4)26(8,21(10-2)14-15-30)32(20(7)18(5)27)31-19(6)23-16-22(28)12-13-25(23)29/h9-13,16,18,21H,2,7,14-15,30H2,1,3-6,8H3/b11-9-,31-19+/t18?,21-,26?/m1/s1
InChIKeyNSWSBNLLXOQUGR-DCFMLSCGSA-N
XLogP6.68
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z,3S)-4-N-[(E)-1-(2,5-difluorophenyl)ethylideneamino]-3-ethenyl-4-N-(3-fluorobut-1-en-2-yl)-4-methyl-5-propan-2-ylideneoct-6-ene-1,4-diamine with MolForge

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Related Compounds

(2S)-3-[(3R)-2-(1-cyclopropylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine
CID 69033121
(2S)-3-[(3R)-2-(5-cyclopropylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine
CID 69033122
(2S)-3-[(3R)-2-cyclopropyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine
CID 69033123
(2S)-3-[(3R)-2-(1-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine
CID 69035873
(2S)-3-[(3R)-2-(5-cyclobutylpentyl)-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine
CID 69035876
(2S)-3-[(3R)-2-cyclobutyl-5-(2,5-difluorophenyl)-4-pentyl-3-phenyl-4H-pyrazol-3-yl]-2-fluoropropan-1-amine
CID 69035878
5-[5-ethyl-6-[[(3E)-3-ethylidenehept-5-en-2-ylidene]amino]-3-(3-fluoro-2-methylphenyl)cyclohexa-1,5-dien-1-yl]pentan-1-amine
CID 124026297
(5Z)-6-N-[(4,4-dimethylcyclohexylidene)amino]-4-(3-fluorophenyl)-2-N-methyl-3-methylidenehepta-1,5-diene-2,6-diamine
CID 137483452
(4E)-2-N-[[5-(2-fluorophenyl)-2H-pyrrol-3-yl]methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine
CID 138666150
3-[(3S)-5-(2,5-difluorophenyl)-2-ethyl-3-phenyl-4H-pyrazol-3-yl]propan-1-amine
CID 138692813
3-(4-fluoro-3-methylphenyl)-N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]propan-1-amine
CID 142897534
(1E,6Z)-N-[(Z)-[(2E)-2-(aminomethylidene)-1-(4-fluorophenyl)but-3-enylidene]amino]-N,7-dimethylcycloocta-1,4,6-trien-1-amine
CID 142904036

Frequently Asked Questions

What is the IUPAC name of (Z,3S)-4-N-[(E)-1-(2,5-difluorophenyl)ethylideneamino]-3-ethenyl-4-N-(3-fluorobut-1-en-2-yl)-4-methyl-5-propan-2-ylideneoct-6-ene-1,4-diamine?
The IUPAC name of (Z,3S)-4-N-[(E)-1-(2,5-difluorophenyl)ethylideneamino]-3-ethenyl-4-N-(3-fluorobut-1-en-2-yl)-4-methyl-5-propan-2-ylideneoct-6-ene-1,4-diamine (CID 143795118) is (Z,3S)-4-N-[(E)-1-(2,5-difluorophenyl)ethylideneamino]-3-ethenyl-4-N-(3-fluorobut-1-en-2-yl)-4-methyl-5-propan-2-ylideneoct-6-ene-1,4-diamine.
What is the SMILES notation for (Z,3S)-4-N-[(E)-1-(2,5-difluorophenyl)ethylideneamino]-3-ethenyl-4-N-(3-fluorobut-1-en-2-yl)-4-methyl-5-propan-2-ylideneoct-6-ene-1,4-diamine?
The canonical SMILES for (Z,3S)-4-N-[(E)-1-(2,5-difluorophenyl)ethylideneamino]-3-ethenyl-4-N-(3-fluorobut-1-en-2-yl)-4-methyl-5-propan-2-ylideneoct-6-ene-1,4-diamine is C=C[C@H](CCN)C(C)(C(/C=C\C)=C(C)C)N(/N=C(\C)c1cc(F)ccc1F)C(=C)C(C)F.
What is the InChIKey of (Z,3S)-4-N-[(E)-1-(2,5-difluorophenyl)ethylideneamino]-3-ethenyl-4-N-(3-fluorobut-1-en-2-yl)-4-methyl-5-propan-2-ylideneoct-6-ene-1,4-diamine?
The InChIKey is NSWSBNLLXOQUGR-DCFMLSCGSA-N. The full InChI is InChI=1S/C26H36F3N3/c1-9-11-24(17(3)4)26(8,21(10-2)14-15-30)32(20(7)18(5)27)31-19(6)23-16-22(28)12-13-25(23)29/h9-13,16,18,21H,2,7,14-15,30H2,1,3-6,8H3/b11-9-,31-19+/t18?,21-,26?/m1/s1.
What are the key properties of (Z,3S)-4-N-[(E)-1-(2,5-difluorophenyl)ethylideneamino]-3-ethenyl-4-N-(3-fluorobut-1-en-2-yl)-4-methyl-5-propan-2-ylideneoct-6-ene-1,4-diamine?
(Z,3S)-4-N-[(E)-1-(2,5-difluorophenyl)ethylideneamino]-3-ethenyl-4-N-(3-fluorobut-1-en-2-yl)-4-methyl-5-propan-2-ylideneoct-6-ene-1,4-diamine has a molecular weight of 447.59 g/mol, XLogP of 6.68, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-4-N-[(E)-1-(2,5-difluorophenyl)ethylideneamino]-3-ethenyl-4-N-(3-fluorobut-1-en-2-yl)-4-methyl-5-propan-2-ylideneoct-6-ene-1,4-diamine is sourced from PubChem (CID 143795118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).