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

C22H20F6N4O5 — CID 134156408

IUPAC(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(trifluoromethoxy)phenyl]methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(OC(F)(F)F)c2)[nH]c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19F3N4O3.C2HF3O2/c1-19(2,3)16-13(24-10-25-16)9-15-18(29)26-14(17(28)27-15)8-11-5-4-6-12(7-11)30-20(21,22)23;3-2(4,5)1(6)7/h4-10H,1-3H3,(H,24,25)(H,26,29)(H,27,28);(H,6,7)/b14-8-,15-9-;
InChIKeyFWZWWSOKMXXLEO-MTGQLBPLSA-N
MW534.41 g/mol
LogP2.27
Rot. Bonds3

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

(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(trifluoromethoxy)phenyl]methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 134156408) has the molecular formula C22H20F6N4O5 and a molecular weight of 534.41 g/mol. Its IUPAC name is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(trifluoromethoxy)phenyl]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-[[3-(trifluoromethoxy)phenyl]methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid
PubChem CID134156408
Molecular FormulaC22H20F6N4O5
Molecular Weight534.41 g/mol
Exact Mass534.13
IUPAC Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(trifluoromethoxy)phenyl]methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(OC(F)(F)F)c2)[nH]c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19F3N4O3.C2HF3O2/c1-19(2,3)16-13(24-10-25-16)9-15-18(29)26-14(17(28)27-15)8-11-5-4-6-12(7-11)30-20(21,22)23;3-2(4,5)1(6)7/h4-10H,1-3H3,(H,24,25)(H,26,29)(H,27,28);(H,6,7)/b14-8-,15-9-;
InChIKeyFWZWWSOKMXXLEO-MTGQLBPLSA-N
XLogP2.27
TPSA140.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.41
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(trifluoromethoxy)phenyl]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

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(trifluoromethoxy)phenyl]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-[[3-(trifluoromethoxy)phenyl]methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid (CID 134156408) is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(trifluoromethoxy)phenyl]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-[[3-(trifluoromethoxy)phenyl]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-[[3-(trifluoromethoxy)phenyl]methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid is CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(OC(F)(F)F)c2)[nH]c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(trifluoromethoxy)phenyl]methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid?
The InChIKey is FWZWWSOKMXXLEO-MTGQLBPLSA-N. The full InChI is InChI=1S/C20H19F3N4O3.C2HF3O2/c1-19(2,3)16-13(24-10-25-16)9-15-18(29)26-14(17(28)27-15)8-11-5-4-6-12(7-11)30-20(21,22)23;3-2(4,5)1(6)7/h4-10H,1-3H3,(H,24,25)(H,26,29)(H,27,28);(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-[[3-(trifluoromethoxy)phenyl]methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid?
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(trifluoromethoxy)phenyl]methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 534.41 g/mol, XLogP of 2.27, 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-[[3-(trifluoromethoxy)phenyl]methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134156408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).