(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid

C21H23F3N4O5 — CID 134153818

IUPAC(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N4O3.C2HF3O2/c1-5-11-6-7-12(26-11)8-14-17(24)23-15(18(25)22-14)9-13-16(19(2,3)4)21-10-20-13;3-2(4,5)1(6)7/h6-10H,5H2,1-4H3,(H,20,21)(H,22,25)(H,23,24);(H,6,7)/b14-8-,15-9-;
InChIKeyKXJIAEYTMMMECP-MTGQLBPLSA-N
MW468.43 g/mol
LogP1.53
Rot. Bonds3

About (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid

(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 134153818) has the molecular formula C21H23F3N4O5 and a molecular weight of 468.43 g/mol. Its IUPAC name is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid
PubChem CID134153818
Molecular FormulaC21H23F3N4O5
Molecular Weight468.43 g/mol
Exact Mass468.16
IUPAC Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N4O3.C2HF3O2/c1-5-11-6-7-12(26-11)8-14-17(24)23-15(18(25)22-14)9-13-16(19(2,3)4)21-10-20-13;3-2(4,5)1(6)7/h6-10H,5H2,1-4H3,(H,20,21)(H,22,25)(H,23,24);(H,6,7)/b14-8-,15-9-;
InChIKeyKXJIAEYTMMMECP-MTGQLBPLSA-N
XLogP1.53
TPSA144.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid 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

CID 16067604
CID 16067604
CID 16068870
CID 16068870
CID 56953624
CID 56953624
CID 56953625
CID 56953625
CID 134138602
CID 134138602
CID 134145615
CID 134145615
CID 134148231
CID 134148231
CID 134150197
CID 134150197
CID 134152054
CID 134152054
CID 134154106
CID 134154106
CID 134154512
CID 134154512
CID 134156408
CID 134156408

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid (CID 134153818) is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid is CCc1ccc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)o1.O=C(O)C(F)(F)F.
What is the InChIKey of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid?
The InChIKey is KXJIAEYTMMMECP-MTGQLBPLSA-N. The full InChI is InChI=1S/C19H22N4O3.C2HF3O2/c1-5-11-6-7-12(26-11)8-14-17(24)23-15(18(25)22-14)9-13-16(19(2,3)4)21-10-20-13;3-2(4,5)1(6)7/h6-10H,5H2,1-4H3,(H,20,21)(H,22,25)(H,23,24);(H,6,7)/b14-8-,15-9-;.
What are the key properties of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid?
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 468.43 g/mol, XLogP of 1.53, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134153818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).