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

C19H19F3N4O5 — CID 134152054

IUPAC(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-3-ylmethylidene)piperazine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccoc2)[nH]c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N4O3.C2HF3O2/c1-17(2,3)14-11(18-9-19-14)7-13-16(23)20-12(15(22)21-13)6-10-4-5-24-8-10;3-2(4,5)1(6)7/h4-9H,1-3H3,(H,18,19)(H,20,23)(H,21,22);(H,6,7)/b12-6-,13-7-;
InChIKeyVJRFTHQITJLSDF-WNOSOJFSSA-N
MW440.38 g/mol
LogP0.97
Rot. Bonds2

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

(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-3-ylmethylidene)piperazine-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 134152054) has the molecular formula C19H19F3N4O5 and a molecular weight of 440.38 g/mol. Its IUPAC name is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-3-ylmethylidene)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-(furan-3-ylmethylidene)piperazine-2,5-dione;2,2,2-trifluoroacetic acid
PubChem CID134152054
Molecular FormulaC19H19F3N4O5
Molecular Weight440.38 g/mol
Exact Mass440.13
IUPAC Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-3-ylmethylidene)piperazine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccoc2)[nH]c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N4O3.C2HF3O2/c1-17(2,3)14-11(18-9-19-14)7-13-16(23)20-12(15(22)21-13)6-10-4-5-24-8-10;3-2(4,5)1(6)7/h4-9H,1-3H3,(H,18,19)(H,20,23)(H,21,22);(H,6,7)/b12-6-,13-7-;
InChIKeyVJRFTHQITJLSDF-WNOSOJFSSA-N
XLogP0.97
TPSA144.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-2-ylmethylidene)piperazine-2,5-dione
CID 16068870
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methylfuran-2-yl)methylidene]piperazine-2,5-dione
CID 56953624
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-3-ylmethylidene)piperazine-2,5-dione
CID 56953625
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-chlorofuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid
CID 134138602
(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
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methylfuran-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid
CID 134150197
(3Z,6Z)-3-[(5-bromofuran-2-yl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid
CID 134154512
(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
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione
CID 16067603
(3Z,6Z)-3-(furan-2-ylmethylidene)-6-[(4-prop-1-en-2-yl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione
CID 68315393
3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-ethylfuran-2-yl)methylidene]piperazine-2,5-dione
CID 73231559
3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-2-ylmethylidene)piperazine-2,5-dione
CID 73231886

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-3-ylmethylidene)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-(furan-3-ylmethylidene)piperazine-2,5-dione;2,2,2-trifluoroacetic acid (CID 134152054) is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-3-ylmethylidene)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-(furan-3-ylmethylidene)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-(furan-3-ylmethylidene)piperazine-2,5-dione;2,2,2-trifluoroacetic acid is CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccoc2)[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-(furan-3-ylmethylidene)piperazine-2,5-dione;2,2,2-trifluoroacetic acid?
The InChIKey is VJRFTHQITJLSDF-WNOSOJFSSA-N. The full InChI is InChI=1S/C17H18N4O3.C2HF3O2/c1-17(2,3)14-11(18-9-19-14)7-13-16(23)20-12(15(22)21-13)6-10-4-5-24-8-10;3-2(4,5)1(6)7/h4-9H,1-3H3,(H,18,19)(H,20,23)(H,21,22);(H,6,7)/b12-6-,13-7-;.
What are the key properties of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-3-ylmethylidene)piperazine-2,5-dione;2,2,2-trifluoroacetic acid?
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-3-ylmethylidene)piperazine-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 440.38 g/mol, XLogP of 0.97, 2 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-(furan-3-ylmethylidene)piperazine-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134152054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).