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

C22H23ClFN5O3 — CID 121437712

IUPAC5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione
SMILESC[C@H]1CN(C(=O)CCC2(c3ccccn3)NC(=O)NC2=O)CCN1c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H23ClFN5O3/c1-14-13-28(10-11-29(14)15-5-6-17(24)16(23)12-15)19(30)7-8-22(18-4-2-3-9-25-18)20(31)26-21(32)27-22/h2-6,9,12,14H,7-8,10-11,13H2,1H3,(H2,26,27,31,32)/t14-,22?/m0/s1
InChIKeyWECKJJDCDPVTTO-XLEXHMCLSA-N
MW459.91 g/mol
LogP2.43
Rot. Bonds5

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

5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione (PubChem CID 121437712) has the molecular formula C22H23ClFN5O3 and a molecular weight of 459.91 g/mol. Its IUPAC name is 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione
PubChem CID121437712
Molecular FormulaC22H23ClFN5O3
Molecular Weight459.91 g/mol
Exact Mass459.15
IUPAC Name5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione
SMILESC[C@H]1CN(C(=O)CCC2(c3ccccn3)NC(=O)NC2=O)CCN1c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H23ClFN5O3/c1-14-13-28(10-11-29(14)15-5-6-17(24)16(23)12-15)19(30)7-8-22(18-4-2-3-9-25-18)20(31)26-21(32)27-22/h2-6,9,12,14H,7-8,10-11,13H2,1H3,(H2,26,27,31,32)/t14-,22?/m0/s1
InChIKeyWECKJJDCDPVTTO-XLEXHMCLSA-N
XLogP2.43
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 52.43
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-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione?
The IUPAC name of 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione (CID 121437712) is 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione?
The canonical SMILES for 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione is C[C@H]1CN(C(=O)CCC2(c3ccccn3)NC(=O)NC2=O)CCN1c1ccc(F)c(Cl)c1.
What is the InChIKey of 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione?
The InChIKey is WECKJJDCDPVTTO-XLEXHMCLSA-N. The full InChI is InChI=1S/C22H23ClFN5O3/c1-14-13-28(10-11-29(14)15-5-6-17(24)16(23)12-15)19(30)7-8-22(18-4-2-3-9-25-18)20(31)26-21(32)27-22/h2-6,9,12,14H,7-8,10-11,13H2,1H3,(H2,26,27,31,32)/t14-,22?/m0/s1.
What are the key properties of 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione?
5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione has a molecular weight of 459.91 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione is sourced from PubChem (CID 121437712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).