5-[3-[4-[(3E,5E)-7-chloro-6-fluorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione

C18H24ClFN4O3 — CID 121448674

IUPAC5-[3-[4-[(3E,5E)-7-chloro-6-fluorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
SMILESC=C/C(=C\C=C(\F)CCl)N1CCN(C(=O)CCC2(C)NC(=O)NC2=O)CC1
InChIInChI=1S/C18H24ClFN4O3/c1-3-14(5-4-13(20)12-19)23-8-10-24(11-9-23)15(25)6-7-18(2)16(26)21-17(27)22-18/h3-5H,1,6-12H2,2H3,(H2,21,22,26,27)/b13-4+,14-5+
InChIKeyRLIVUEGUFRPMGE-PCSLFHOQSA-N
MW398.87 g/mol
LogP1.67
Rot. Bonds7

About 5-[3-[4-[(3E,5E)-7-chloro-6-fluorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione

5-[3-[4-[(3E,5E)-7-chloro-6-fluorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione (PubChem CID 121448674) has the molecular formula C18H24ClFN4O3 and a molecular weight of 398.87 g/mol. Its IUPAC name is 5-[3-[4-[(3E,5E)-7-chloro-6-fluorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[4-[(3E,5E)-7-chloro-6-fluorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
PubChem CID121448674
Molecular FormulaC18H24ClFN4O3
Molecular Weight398.87 g/mol
Exact Mass398.15
IUPAC Name5-[3-[4-[(3E,5E)-7-chloro-6-fluorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
SMILESC=C/C(=C\C=C(\F)CCl)N1CCN(C(=O)CCC2(C)NC(=O)NC2=O)CC1
InChIInChI=1S/C18H24ClFN4O3/c1-3-14(5-4-13(20)12-19)23-8-10-24(11-9-23)15(25)6-7-18(2)16(26)21-17(27)22-18/h3-5H,1,6-12H2,2H3,(H2,21,22,26,27)/b13-4+,14-5+
InChIKeyRLIVUEGUFRPMGE-PCSLFHOQSA-N
XLogP1.67
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[(3E,5E)-7-chloro-6-fluorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 5-[3-[4-[(3E,5E)-7-chloro-6-fluorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione (CID 121448674) is 5-[3-[4-[(3E,5E)-7-chloro-6-fluorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[3-[4-[(3E,5E)-7-chloro-6-fluorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 5-[3-[4-[(3E,5E)-7-chloro-6-fluorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione is C=C/C(=C\C=C(\F)CCl)N1CCN(C(=O)CCC2(C)NC(=O)NC2=O)CC1.
What is the InChIKey of 5-[3-[4-[(3E,5E)-7-chloro-6-fluorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is RLIVUEGUFRPMGE-PCSLFHOQSA-N. The full InChI is InChI=1S/C18H24ClFN4O3/c1-3-14(5-4-13(20)12-19)23-8-10-24(11-9-23)15(25)6-7-18(2)16(26)21-17(27)22-18/h3-5H,1,6-12H2,2H3,(H2,21,22,26,27)/b13-4+,14-5+.
What are the key properties of 5-[3-[4-[(3E,5E)-7-chloro-6-fluorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
5-[3-[4-[(3E,5E)-7-chloro-6-fluorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 398.87 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[(3E,5E)-7-chloro-6-fluorohepta-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 121448674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).