(E,4E)-4-[(2E)-2-but-3-en-2-ylidene-1H-pyrrol-3-ylidene]-N,3-dimethyl-2-[N-methyl-C-[2-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]carbonimidoyl]pent-2-en-1-amine

C24H32F3N5 — CID 167255519

IUPAC(E,4E)-4-[(2E)-2-but-3-en-2-ylidene-1H-pyrrol-3-ylidene]-N,3-dimethyl-2-[N-methyl-C-[2-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]carbonimidoyl]pent-2-en-1-amine
SMILESC=C/C(C)=c1/[nH]cc/c1=C(C)\C(C)=C(CNC)\C(CC/N=C/C(=C\N=C)C(F)(F)F)=N\C
InChIInChI=1S/C24H32F3N5/c1-8-16(2)23-20(9-12-32-23)17(3)18(4)21(15-29-6)22(30-7)10-11-31-14-19(13-28-5)24(25,26)27/h8-9,12-14,29,32H,1,5,10-11,15H2,2-4,6-7H3/b19-13+,20-17+,21-18+,23-16+,30-22+,31-14+
InChIKeyOFEPXEFJLFIULQ-WWKFUINCSA-N
MW447.55 g/mol
LogP3.76
Rot. Bonds10

About (E,4E)-4-[(2E)-2-but-3-en-2-ylidene-1H-pyrrol-3-ylidene]-N,3-dimethyl-2-[N-methyl-C-[2-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]carbonimidoyl]pent-2-en-1-amine

(E,4E)-4-[(2E)-2-but-3-en-2-ylidene-1H-pyrrol-3-ylidene]-N,3-dimethyl-2-[N-methyl-C-[2-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]carbonimidoyl]pent-2-en-1-amine (PubChem CID 167255519) has the molecular formula C24H32F3N5 and a molecular weight of 447.55 g/mol. Its IUPAC name is (E,4E)-4-[(2E)-2-but-3-en-2-ylidene-1H-pyrrol-3-ylidene]-N,3-dimethyl-2-[N-methyl-C-[2-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]carbonimidoyl]pent-2-en-1-amine.

Molecular Properties

Compound Name(E,4E)-4-[(2E)-2-but-3-en-2-ylidene-1H-pyrrol-3-ylidene]-N,3-dimethyl-2-[N-methyl-C-[2-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]carbonimidoyl]pent-2-en-1-amine
PubChem CID167255519
Molecular FormulaC24H32F3N5
Molecular Weight447.55 g/mol
Exact Mass447.26
IUPAC Name(E,4E)-4-[(2E)-2-but-3-en-2-ylidene-1H-pyrrol-3-ylidene]-N,3-dimethyl-2-[N-methyl-C-[2-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]carbonimidoyl]pent-2-en-1-amine
SMILESC=C/C(C)=c1/[nH]cc/c1=C(C)\C(C)=C(CNC)\C(CC/N=C/C(=C\N=C)C(F)(F)F)=N\C
InChIInChI=1S/C24H32F3N5/c1-8-16(2)23-20(9-12-32-23)17(3)18(4)21(15-29-6)22(30-7)10-11-31-14-19(13-28-5)24(25,26)27/h8-9,12-14,29,32H,1,5,10-11,15H2,2-4,6-7H3/b19-13+,20-17+,21-18+,23-16+,30-22+,31-14+
InChIKeyOFEPXEFJLFIULQ-WWKFUINCSA-N
XLogP3.76
TPSA64.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,4E)-4-[(2E)-2-but-3-en-2-ylidene-1H-pyrrol-3-ylidene]-N,3-dimethyl-2-[N-methyl-C-[2-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]carbonimidoyl]pent-2-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,4E)-4-[(2E)-2-but-3-en-2-ylidene-1H-pyrrol-3-ylidene]-N,3-dimethyl-2-[N-methyl-C-[2-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]carbonimidoyl]pent-2-en-1-amine?
The IUPAC name of (E,4E)-4-[(2E)-2-but-3-en-2-ylidene-1H-pyrrol-3-ylidene]-N,3-dimethyl-2-[N-methyl-C-[2-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]carbonimidoyl]pent-2-en-1-amine (CID 167255519) is (E,4E)-4-[(2E)-2-but-3-en-2-ylidene-1H-pyrrol-3-ylidene]-N,3-dimethyl-2-[N-methyl-C-[2-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]carbonimidoyl]pent-2-en-1-amine.
What is the SMILES notation for (E,4E)-4-[(2E)-2-but-3-en-2-ylidene-1H-pyrrol-3-ylidene]-N,3-dimethyl-2-[N-methyl-C-[2-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]carbonimidoyl]pent-2-en-1-amine?
The canonical SMILES for (E,4E)-4-[(2E)-2-but-3-en-2-ylidene-1H-pyrrol-3-ylidene]-N,3-dimethyl-2-[N-methyl-C-[2-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]carbonimidoyl]pent-2-en-1-amine is C=C/C(C)=c1/[nH]cc/c1=C(C)\C(C)=C(CNC)\C(CC/N=C/C(=C\N=C)C(F)(F)F)=N\C.
What is the InChIKey of (E,4E)-4-[(2E)-2-but-3-en-2-ylidene-1H-pyrrol-3-ylidene]-N,3-dimethyl-2-[N-methyl-C-[2-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]carbonimidoyl]pent-2-en-1-amine?
The InChIKey is OFEPXEFJLFIULQ-WWKFUINCSA-N. The full InChI is InChI=1S/C24H32F3N5/c1-8-16(2)23-20(9-12-32-23)17(3)18(4)21(15-29-6)22(30-7)10-11-31-14-19(13-28-5)24(25,26)27/h8-9,12-14,29,32H,1,5,10-11,15H2,2-4,6-7H3/b19-13+,20-17+,21-18+,23-16+,30-22+,31-14+.
What are the key properties of (E,4E)-4-[(2E)-2-but-3-en-2-ylidene-1H-pyrrol-3-ylidene]-N,3-dimethyl-2-[N-methyl-C-[2-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]carbonimidoyl]pent-2-en-1-amine?
(E,4E)-4-[(2E)-2-but-3-en-2-ylidene-1H-pyrrol-3-ylidene]-N,3-dimethyl-2-[N-methyl-C-[2-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]carbonimidoyl]pent-2-en-1-amine has a molecular weight of 447.55 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-4-[(2E)-2-but-3-en-2-ylidene-1H-pyrrol-3-ylidene]-N,3-dimethyl-2-[N-methyl-C-[2-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]ethyl]carbonimidoyl]pent-2-en-1-amine is sourced from PubChem (CID 167255519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).