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

C22H23ClFN5O3 — CID 121437655

IUPAC5-[3-[(3S)-4-(3-chloro-5-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)CCN1c1cc(F)cc(Cl)c1
InChIInChI=1S/C22H23ClFN5O3/c1-14-13-28(8-9-29(14)17-11-15(23)10-16(24)12-17)19(30)5-6-22(18-4-2-3-7-25-18)20(31)26-21(32)27-22/h2-4,7,10-12,14H,5-6,8-9,13H2,1H3,(H2,26,27,31,32)/t14-,22?/m0/s1
InChIKeyMQPNODXYORQIRK-XLEXHMCLSA-N
MW459.91 g/mol
LogP2.43
Rot. Bonds5

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

5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione (PubChem CID 121437655) has the molecular formula C22H23ClFN5O3 and a molecular weight of 459.91 g/mol. Its IUPAC name is 5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione
PubChem CID121437655
Molecular FormulaC22H23ClFN5O3
Molecular Weight459.91 g/mol
Exact Mass459.15
IUPAC Name5-[3-[(3S)-4-(3-chloro-5-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)CCN1c1cc(F)cc(Cl)c1
InChIInChI=1S/C22H23ClFN5O3/c1-14-13-28(8-9-29(14)17-11-15(23)10-16(24)12-17)19(30)5-6-22(18-4-2-3-7-25-18)20(31)26-21(32)27-22/h2-4,7,10-12,14H,5-6,8-9,13H2,1H3,(H2,26,27,31,32)/t14-,22?/m0/s1
InChIKeyMQPNODXYORQIRK-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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Related Compounds

2-(3-chloro-4-fluorophenyl)-N-(3,4-difluorophenyl)-1-oxo-3-(pyridin-2-yl)-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 49863173
2-(3-chlorophenyl)-N-(3,4-difluorophenyl)-1-oxo-3-(pyridin-2-yl)-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 49863206
2-(3-chlorophenyl)-N-(3,5-difluorophenyl)-1-oxo-3-(pyridin-2-yl)-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 49863241
5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione
CID 121437712
5-[3-[4-(3-Chloro-4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione
CID 121437776
5-[3-[4-(3-Chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione
CID 121437804
5-[3-[(3S)-4-(3,5-dichlorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione
CID 121437877
5-[3-[4-(3,5-Dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione
CID 121449021
US10710967, Example 12
CID 155883239
US10710967, Example 162
CID 155883381
N-(2-chloro-3-pyridinyl)-2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide
CID 2101712
N-(2-chloro-3-pyridinyl)-2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 3925192

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione?
The IUPAC name of 5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione (CID 121437655) is 5-[3-[(3S)-4-(3-chloro-5-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-5-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione?
The canonical SMILES for 5-[3-[(3S)-4-(3-chloro-5-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)CCN1c1cc(F)cc(Cl)c1.
What is the InChIKey of 5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione?
The InChIKey is MQPNODXYORQIRK-XLEXHMCLSA-N. The full InChI is InChI=1S/C22H23ClFN5O3/c1-14-13-28(8-9-29(14)17-11-15(23)10-16(24)12-17)19(30)5-6-22(18-4-2-3-7-25-18)20(31)26-21(32)27-22/h2-4,7,10-12,14H,5-6,8-9,13H2,1H3,(H2,26,27,31,32)/t14-,22?/m0/s1.
What are the key properties of 5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione?
5-[3-[(3S)-4-(3-chloro-5-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-5-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-2-ylimidazolidine-2,4-dione is sourced from PubChem (CID 121437655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).