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

C23H25F3N4O5 — CID 134148231

IUPAC(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3-ethoxyphenyl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESCCOc1cccc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N4O3.C2HF3O2/c1-5-28-14-8-6-7-13(9-14)10-16-19(26)25-17(20(27)24-16)11-15-18(21(2,3)4)23-12-22-15;3-2(4,5)1(6)7/h6-12H,5H2,1-4H3,(H,22,23)(H,24,27)(H,25,26);(H,6,7)/b16-10-,17-11-;
InChIKeyWVZPMEXGHOUOIX-IPIGSINUSA-N
MW494.47 g/mol
LogP1.77
Rot. Bonds4

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

(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3-ethoxyphenyl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 134148231) has the molecular formula C23H25F3N4O5 and a molecular weight of 494.47 g/mol. Its IUPAC name is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3-ethoxyphenyl)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-ethoxyphenyl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid
PubChem CID134148231
Molecular FormulaC23H25F3N4O5
Molecular Weight494.47 g/mol
Exact Mass494.18
IUPAC Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3-ethoxyphenyl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESCCOc1cccc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N4O3.C2HF3O2/c1-5-28-14-8-6-7-13(9-14)10-16-19(26)25-17(20(27)24-16)11-15-18(21(2,3)4)23-12-22-15;3-2(4,5)1(6)7/h6-12H,5H2,1-4H3,(H,22,23)(H,24,27)(H,25,26);(H,6,7)/b16-10-,17-11-;
InChIKeyWVZPMEXGHOUOIX-IPIGSINUSA-N
XLogP1.77
TPSA140.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3-ethoxyphenyl)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-ethoxyphenyl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid (CID 134148231) is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3-ethoxyphenyl)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-ethoxyphenyl)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-ethoxyphenyl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid is CCOc1cccc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)c1.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-ethoxyphenyl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid?
The InChIKey is WVZPMEXGHOUOIX-IPIGSINUSA-N. The full InChI is InChI=1S/C21H24N4O3.C2HF3O2/c1-5-28-14-8-6-7-13(9-14)10-16-19(26)25-17(20(27)24-16)11-15-18(21(2,3)4)23-12-22-15;3-2(4,5)1(6)7/h6-12H,5H2,1-4H3,(H,22,23)(H,24,27)(H,25,26);(H,6,7)/b16-10-,17-11-;.
What are the key properties of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3-ethoxyphenyl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid?
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3-ethoxyphenyl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 494.47 g/mol, XLogP of 1.77, 4 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-ethoxyphenyl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134148231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).