(3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[1-(3-morpholin-4-ylpropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione

C32H34FN5O4 — CID 167152729

IUPAC(3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[1-(3-morpholin-4-ylpropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione
SMILESCC(C)c1c(/C=c2\[nH]c(=O)/c(=C/c3cccc(C(=O)c4ccc(F)cc4)c3)[nH]c2=O)ncn1CCCN1CCOCC1
InChIInChI=1S/C32H34FN5O4/c1-21(2)29-26(34-20-38(29)12-4-11-37-13-15-42-16-14-37)19-28-32(41)35-27(31(40)36-28)18-22-5-3-6-24(17-22)30(39)23-7-9-25(33)10-8-23/h3,5-10,17-21H,4,11-16H2,1-2H3,(H,35,41)(H,36,40)/b27-18-,28-19-
InChIKeyNDUNHWGZXZOMKI-XROAYDFBSA-N
MW571.65 g/mol
LogP2.13
Rot. Bonds9

About (3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[1-(3-morpholin-4-ylpropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione

(3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[1-(3-morpholin-4-ylpropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione (PubChem CID 167152729) has the molecular formula C32H34FN5O4 and a molecular weight of 571.65 g/mol. Its IUPAC name is (3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[1-(3-morpholin-4-ylpropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[1-(3-morpholin-4-ylpropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione
PubChem CID167152729
Molecular FormulaC32H34FN5O4
Molecular Weight571.65 g/mol
Exact Mass571.26
IUPAC Name(3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[1-(3-morpholin-4-ylpropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione
SMILESCC(C)c1c(/C=c2\[nH]c(=O)/c(=C/c3cccc(C(=O)c4ccc(F)cc4)c3)[nH]c2=O)ncn1CCCN1CCOCC1
InChIInChI=1S/C32H34FN5O4/c1-21(2)29-26(34-20-38(29)12-4-11-37-13-15-42-16-14-37)19-28-32(41)35-27(31(40)36-28)18-22-5-3-6-24(17-22)30(39)23-7-9-25(33)10-8-23/h3,5-10,17-21H,4,11-16H2,1-2H3,(H,35,41)(H,36,40)/b27-18-,28-19-
InChIKeyNDUNHWGZXZOMKI-XROAYDFBSA-N
XLogP2.13
TPSA113.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[1-(3-morpholin-4-ylpropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione with MolForge

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Related Compounds

(3Z,6Z)-3-benzylidene-6-[[1-(3-morpholin-4-ylpropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione
CID 167152736
3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(5-methoxy-2-pyridinyl)methylidene]piperazine-2,5-dione
CID 175979321
2-(3-morpholin-4-ylpropylamino)-1-phenylpropan-1-one
CID 82100038
4-(4-fluorobenzoyl)-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 4756863
(3,4-diaminophenyl)-[3-(4-morpholin-4-ylbutoxy)phenyl]methanone
CID 21451803
4-[3-[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-propan-2-ylimidazol-1-yl]propyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 167152837
(4-fluorophenyl)-[1-(2-morpholin-4-ylethyl)indol-3-yl]methanone
CID 170857357
[4-(2-morpholin-4-ylethoxy)phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 70473463
5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3938872
(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ylbutan-1-one
CID 1487673
(3-fluorophenyl)-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 113073665
5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3476081

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[1-(3-morpholin-4-ylpropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[1-(3-morpholin-4-ylpropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione (CID 167152729) is (3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[1-(3-morpholin-4-ylpropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[1-(3-morpholin-4-ylpropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[1-(3-morpholin-4-ylpropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione is CC(C)c1c(/C=c2\[nH]c(=O)/c(=C/c3cccc(C(=O)c4ccc(F)cc4)c3)[nH]c2=O)ncn1CCCN1CCOCC1.
What is the InChIKey of (3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[1-(3-morpholin-4-ylpropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione?
The InChIKey is NDUNHWGZXZOMKI-XROAYDFBSA-N. The full InChI is InChI=1S/C32H34FN5O4/c1-21(2)29-26(34-20-38(29)12-4-11-37-13-15-42-16-14-37)19-28-32(41)35-27(31(40)36-28)18-22-5-3-6-24(17-22)30(39)23-7-9-25(33)10-8-23/h3,5-10,17-21H,4,11-16H2,1-2H3,(H,35,41)(H,36,40)/b27-18-,28-19-.
What are the key properties of (3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[1-(3-morpholin-4-ylpropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione?
(3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[1-(3-morpholin-4-ylpropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione has a molecular weight of 571.65 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[1-(3-morpholin-4-ylpropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 167152729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).