(3E)-N-[(E)-4-[1-[4-(1,1-difluoroethyl)anilino]ethylideneamino]-3-methylbut-3-en-2-yl]-2-ethenylimino-4-methyl-5-methylidenehepta-3,6-dienamide

C26H32F2N4O — CID 129091324

IUPAC(3E)-N-[(E)-4-[1-[4-(1,1-difluoroethyl)anilino]ethylideneamino]-3-methylbut-3-en-2-yl]-2-ethenylimino-4-methyl-5-methylidenehepta-3,6-dienamide
SMILESC=C/N=C(\C=C(/C)C(=C)C=C)C(=O)NC(C)/C(C)=C/N=C(\C)Nc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C26H32F2N4O/c1-9-17(3)18(4)15-24(29-10-2)25(33)31-20(6)19(5)16-30-21(7)32-23-13-11-22(12-14-23)26(8,27)28/h9-16,20H,1-3H2,4-8H3,(H,30,32)(H,31,33)/b18-15+,19-16+,29-24+
InChIKeyZJSRRKZNHBJOEK-VHLDBOPCSA-N
MW454.57 g/mol
LogP6.31
Rot. Bonds10

About (3E)-N-[(E)-4-[1-[4-(1,1-difluoroethyl)anilino]ethylideneamino]-3-methylbut-3-en-2-yl]-2-ethenylimino-4-methyl-5-methylidenehepta-3,6-dienamide

(3E)-N-[(E)-4-[1-[4-(1,1-difluoroethyl)anilino]ethylideneamino]-3-methylbut-3-en-2-yl]-2-ethenylimino-4-methyl-5-methylidenehepta-3,6-dienamide (PubChem CID 129091324) has the molecular formula C26H32F2N4O and a molecular weight of 454.57 g/mol. Its IUPAC name is (3E)-N-[(E)-4-[1-[4-(1,1-difluoroethyl)anilino]ethylideneamino]-3-methylbut-3-en-2-yl]-2-ethenylimino-4-methyl-5-methylidenehepta-3,6-dienamide.

Molecular Properties

Compound Name(3E)-N-[(E)-4-[1-[4-(1,1-difluoroethyl)anilino]ethylideneamino]-3-methylbut-3-en-2-yl]-2-ethenylimino-4-methyl-5-methylidenehepta-3,6-dienamide
PubChem CID129091324
Molecular FormulaC26H32F2N4O
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name(3E)-N-[(E)-4-[1-[4-(1,1-difluoroethyl)anilino]ethylideneamino]-3-methylbut-3-en-2-yl]-2-ethenylimino-4-methyl-5-methylidenehepta-3,6-dienamide
SMILESC=C/N=C(\C=C(/C)C(=C)C=C)C(=O)NC(C)/C(C)=C/N=C(\C)Nc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C26H32F2N4O/c1-9-17(3)18(4)15-24(29-10-2)25(33)31-20(6)19(5)16-30-21(7)32-23-13-11-22(12-14-23)26(8,27)28/h9-16,20H,1-3H2,4-8H3,(H,30,32)(H,31,33)/b18-15+,19-16+,29-24+
InChIKeyZJSRRKZNHBJOEK-VHLDBOPCSA-N
XLogP6.31
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E)-N-[(E)-4-[1-[4-(1,1-difluoroethyl)anilino]ethylideneamino]-3-methylbut-3-en-2-yl]-2-ethenylimino-4-methyl-5-methylidenehepta-3,6-dienamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[1-[[(4E,8E)-6,7-dihydro-1H-1,3-diazecin-10-ylidene]amino]-3-pyrrolidin-1-ylpropyl]phenyl]-2,6-difluorocyclohexa-1,3-diene-1-carboxamide
CID 136277829
(5S)-2-(4-acetamidophenyl)-N-hexadecyl-4,5-dihydro-1H-imidazole-5-carboxamide
CID 44586636
3-(4-decylanilino)-1H-pyrazin-2-one
CID 146198840
3-[4-(trifluoromethyl)anilino]-1H-pyrazin-2-one
CID 146198875
N-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide
CID 941633
4-oxo-N-[4-(trifluoromethyl)phenyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 4148329
8-methyl-4-oxo-N-(4-(trifluoromethyl)phenyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 4151353
2-(4-ethyl-2-methyl-6-oxopyrimidin-1(6H)-yl)-N-(4-(trifluoromethyl)phenyl)acetamide
CID 49664901
9-Methyl-2-[[4-(trifluoromethyl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 96451803
N-[4-[2-amino-9-(trifluoromethyl)-3H-1,4-benzodiazepin-5-yl]phenyl]propanamide
CID 22153732
2-butyl-3-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 24995622
1-[1-[(4S)-4-(3-aminopropylamino)-7-(diaminomethylideneamino)heptyl]-2-oxopyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 52920385

Frequently Asked Questions

What is the IUPAC name of (3E)-N-[(E)-4-[1-[4-(1,1-difluoroethyl)anilino]ethylideneamino]-3-methylbut-3-en-2-yl]-2-ethenylimino-4-methyl-5-methylidenehepta-3,6-dienamide?
The IUPAC name of (3E)-N-[(E)-4-[1-[4-(1,1-difluoroethyl)anilino]ethylideneamino]-3-methylbut-3-en-2-yl]-2-ethenylimino-4-methyl-5-methylidenehepta-3,6-dienamide (CID 129091324) is (3E)-N-[(E)-4-[1-[4-(1,1-difluoroethyl)anilino]ethylideneamino]-3-methylbut-3-en-2-yl]-2-ethenylimino-4-methyl-5-methylidenehepta-3,6-dienamide.
What is the SMILES notation for (3E)-N-[(E)-4-[1-[4-(1,1-difluoroethyl)anilino]ethylideneamino]-3-methylbut-3-en-2-yl]-2-ethenylimino-4-methyl-5-methylidenehepta-3,6-dienamide?
The canonical SMILES for (3E)-N-[(E)-4-[1-[4-(1,1-difluoroethyl)anilino]ethylideneamino]-3-methylbut-3-en-2-yl]-2-ethenylimino-4-methyl-5-methylidenehepta-3,6-dienamide is C=C/N=C(\C=C(/C)C(=C)C=C)C(=O)NC(C)/C(C)=C/N=C(\C)Nc1ccc(C(C)(F)F)cc1.
What is the InChIKey of (3E)-N-[(E)-4-[1-[4-(1,1-difluoroethyl)anilino]ethylideneamino]-3-methylbut-3-en-2-yl]-2-ethenylimino-4-methyl-5-methylidenehepta-3,6-dienamide?
The InChIKey is ZJSRRKZNHBJOEK-VHLDBOPCSA-N. The full InChI is InChI=1S/C26H32F2N4O/c1-9-17(3)18(4)15-24(29-10-2)25(33)31-20(6)19(5)16-30-21(7)32-23-13-11-22(12-14-23)26(8,27)28/h9-16,20H,1-3H2,4-8H3,(H,30,32)(H,31,33)/b18-15+,19-16+,29-24+.
What are the key properties of (3E)-N-[(E)-4-[1-[4-(1,1-difluoroethyl)anilino]ethylideneamino]-3-methylbut-3-en-2-yl]-2-ethenylimino-4-methyl-5-methylidenehepta-3,6-dienamide?
(3E)-N-[(E)-4-[1-[4-(1,1-difluoroethyl)anilino]ethylideneamino]-3-methylbut-3-en-2-yl]-2-ethenylimino-4-methyl-5-methylidenehepta-3,6-dienamide has a molecular weight of 454.57 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[(E)-4-[1-[4-(1,1-difluoroethyl)anilino]ethylideneamino]-3-methylbut-3-en-2-yl]-2-ethenylimino-4-methyl-5-methylidenehepta-3,6-dienamide is sourced from PubChem (CID 129091324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).