2-[[[[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-ethenylamino]methylidene]-3-(1-fluoroethenyl)hepta-3,5-dienamide

C25H26F7N3O — CID 123557465

IUPAC2-[[[[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-ethenylamino]methylidene]-3-(1-fluoroethenyl)hepta-3,5-dienamide
SMILESC=CN(C=C(C(N)=O)C(=CC=CC)C(=C)F)N=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)CC
InChIInChI=1S/C25H26F7N3O/c1-6-9-10-20(16(5)26)21(23(33)36)14-35(8-3)34-22(15(4)7-2)17-11-18(24(27,28)29)13-19(12-17)25(30,31)32/h6,8-15H,3,5,7H2,1-2,4H3,(H2,33,36)
InChIKeyPSTOTDKQXDRHSE-UHFFFAOYSA-N
MW517.49 g/mol
LogP7.27
Rot. Bonds10

About 2-[[[[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-ethenylamino]methylidene]-3-(1-fluoroethenyl)hepta-3,5-dienamide

2-[[[[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-ethenylamino]methylidene]-3-(1-fluoroethenyl)hepta-3,5-dienamide (PubChem CID 123557465) has the molecular formula C25H26F7N3O and a molecular weight of 517.49 g/mol. Its IUPAC name is 2-[[[[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-ethenylamino]methylidene]-3-(1-fluoroethenyl)hepta-3,5-dienamide.

Molecular Properties

Compound Name2-[[[[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-ethenylamino]methylidene]-3-(1-fluoroethenyl)hepta-3,5-dienamide
PubChem CID123557465
Molecular FormulaC25H26F7N3O
Molecular Weight517.49 g/mol
Exact Mass517.20
IUPAC Name2-[[[[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-ethenylamino]methylidene]-3-(1-fluoroethenyl)hepta-3,5-dienamide
SMILESC=CN(C=C(C(N)=O)C(=CC=CC)C(=C)F)N=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)CC
InChIInChI=1S/C25H26F7N3O/c1-6-9-10-20(16(5)26)21(23(33)36)14-35(8-3)34-22(15(4)7-2)17-11-18(24(27,28)29)13-19(12-17)25(30,31)32/h6,8-15H,3,5,7H2,1-2,4H3,(H2,33,36)
InChIKeyPSTOTDKQXDRHSE-UHFFFAOYSA-N
XLogP7.27
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.49
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E,2E,3E)-2-[[ethenyl-[(E)-[2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]butylidene]amino]amino]methylidene]-3-[(ethylideneamino)methylidene]-5-methylhept-4-enoic acid
CID 138698936
(E)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropylidene]amino]-N-ethenyl-2-(2-fluoro-3-pyridinyl)prop-1-en-1-amine;formamide
CID 166105466
(Z)-1-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpent-3-en-1-imine
CID 138698803
(Z)-3-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]-[(E)-but-1-enyl]amino]-2-(furan-3-yl)prop-2-enamide
CID 144763489
3-[3,5-bis(trifluoromethyl)phenyl]but-3-enamide
CID 99942324
3-[3,5-bis(trifluoromethyl)phenyl]butanamide
CID 173252522
(3R)-3-[3,5-bis(trifluoromethyl)phenyl]butanamide
CID 87395828
N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide
CID 58825547
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoate
CID 112791620
1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethanone
CID 141086013
[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride
CID 2736101
1-buta-1,3-dien-2-yl-2-butan-2-yl-4-(trifluoromethyl)benzene
CID 91562170

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-ethenylamino]methylidene]-3-(1-fluoroethenyl)hepta-3,5-dienamide?
The IUPAC name of 2-[[[[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-ethenylamino]methylidene]-3-(1-fluoroethenyl)hepta-3,5-dienamide (CID 123557465) is 2-[[[[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-ethenylamino]methylidene]-3-(1-fluoroethenyl)hepta-3,5-dienamide.
What is the SMILES notation for 2-[[[[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-ethenylamino]methylidene]-3-(1-fluoroethenyl)hepta-3,5-dienamide?
The canonical SMILES for 2-[[[[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-ethenylamino]methylidene]-3-(1-fluoroethenyl)hepta-3,5-dienamide is C=CN(C=C(C(N)=O)C(=CC=CC)C(=C)F)N=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)CC.
What is the InChIKey of 2-[[[[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-ethenylamino]methylidene]-3-(1-fluoroethenyl)hepta-3,5-dienamide?
The InChIKey is PSTOTDKQXDRHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F7N3O/c1-6-9-10-20(16(5)26)21(23(33)36)14-35(8-3)34-22(15(4)7-2)17-11-18(24(27,28)29)13-19(12-17)25(30,31)32/h6,8-15H,3,5,7H2,1-2,4H3,(H2,33,36).
What are the key properties of 2-[[[[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-ethenylamino]methylidene]-3-(1-fluoroethenyl)hepta-3,5-dienamide?
2-[[[[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-ethenylamino]methylidene]-3-(1-fluoroethenyl)hepta-3,5-dienamide has a molecular weight of 517.49 g/mol, XLogP of 7.27, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutylidene]amino]-ethenylamino]methylidene]-3-(1-fluoroethenyl)hepta-3,5-dienamide is sourced from PubChem (CID 123557465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).