5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione

C21H21ClFN5O3 — CID 121437620

IUPAC5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione
SMILESO=C1NC(=O)C(CCC(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)(c2cccnc2)N1
InChIInChI=1S/C21H21ClFN5O3/c22-16-12-15(3-4-17(16)23)27-8-10-28(11-9-27)18(29)5-6-21(14-2-1-7-24-13-14)19(30)25-20(31)26-21/h1-4,7,12-13H,5-6,8-11H2,(H2,25,26,30,31)
InChIKeyFOLJOCVQIMOBSN-UHFFFAOYSA-N
MW445.88 g/mol
LogP2.04
Rot. Bonds5

About 5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione

5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione (PubChem CID 121437620) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is 5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione
PubChem CID121437620
Molecular FormulaC21H21ClFN5O3
Molecular Weight445.88 g/mol
Exact Mass445.13
IUPAC Name5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione
SMILESO=C1NC(=O)C(CCC(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)(c2cccnc2)N1
InChIInChI=1S/C21H21ClFN5O3/c22-16-12-15(3-4-17(16)23)27-8-10-28(11-9-27)18(29)5-6-21(14-2-1-7-24-13-14)19(30)25-20(31)26-21/h1-4,7,12-13H,5-6,8-11H2,(H2,25,26,30,31)
InChIKeyFOLJOCVQIMOBSN-UHFFFAOYSA-N
XLogP2.04
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione?
The IUPAC name of 5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione (CID 121437620) is 5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione?
The canonical SMILES for 5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione is O=C1NC(=O)C(CCC(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)(c2cccnc2)N1.
What is the InChIKey of 5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione?
The InChIKey is FOLJOCVQIMOBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O3/c22-16-12-15(3-4-17(16)23)27-8-10-28(11-9-27)18(29)5-6-21(14-2-1-7-24-13-14)19(30)25-20(31)26-21/h1-4,7,12-13H,5-6,8-11H2,(H2,25,26,30,31).
What are the key properties of 5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione?
5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione has a molecular weight of 445.88 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione is sourced from PubChem (CID 121437620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).