5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione

C23H25ClFN5O3 — CID 121437883

IUPAC5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione
SMILESCc1ccc(C2(CCC(=O)N3CCN(c4cc(F)cc(Cl)c4)[C@@H](C)C3)NC(=O)NC2=O)cn1
InChIInChI=1S/C23H25ClFN5O3/c1-14-3-4-16(12-26-14)23(21(32)27-22(33)28-23)6-5-20(31)29-7-8-30(15(2)13-29)19-10-17(24)9-18(25)11-19/h3-4,9-12,15H,5-8,13H2,1-2H3,(H2,27,28,32,33)/t15-,23?/m0/s1
InChIKeyJTJNXEHCFLTIML-NGMICRHFSA-N
MW473.94 g/mol
LogP2.73
Rot. Bonds5

About 5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione

5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione (PubChem CID 121437883) has the molecular formula C23H25ClFN5O3 and a molecular weight of 473.94 g/mol. Its IUPAC name is 5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione
PubChem CID121437883
Molecular FormulaC23H25ClFN5O3
Molecular Weight473.94 g/mol
Exact Mass473.16
IUPAC Name5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione
SMILESCc1ccc(C2(CCC(=O)N3CCN(c4cc(F)cc(Cl)c4)[C@@H](C)C3)NC(=O)NC2=O)cn1
InChIInChI=1S/C23H25ClFN5O3/c1-14-3-4-16(12-26-14)23(21(32)27-22(33)28-23)6-5-20(31)29-7-8-30(15(2)13-29)19-10-17(24)9-18(25)11-19/h3-4,9-12,15H,5-8,13H2,1-2H3,(H2,27,28,32,33)/t15-,23?/m0/s1
InChIKeyJTJNXEHCFLTIML-NGMICRHFSA-N
XLogP2.73
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 52.73
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

1-N-[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]-4-N-pyridin-3-ylpiperidine-1,4-dicarboxamide
CID 162650375
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
2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide
CID 71547606
2-[(4S)-7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 72697202
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
US10676431, Example 121
CID 139454879

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione?
The IUPAC name of 5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione (CID 121437883) is 5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione.
What is the SMILES notation for 5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione?
The canonical SMILES for 5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione is Cc1ccc(C2(CCC(=O)N3CCN(c4cc(F)cc(Cl)c4)[C@@H](C)C3)NC(=O)NC2=O)cn1.
What is the InChIKey of 5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione?
The InChIKey is JTJNXEHCFLTIML-NGMICRHFSA-N. The full InChI is InChI=1S/C23H25ClFN5O3/c1-14-3-4-16(12-26-14)23(21(32)27-22(33)28-23)6-5-20(31)29-7-8-30(15(2)13-29)19-10-17(24)9-18(25)11-19/h3-4,9-12,15H,5-8,13H2,1-2H3,(H2,27,28,32,33)/t15-,23?/m0/s1.
What are the key properties of 5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione?
5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione has a molecular weight of 473.94 g/mol, XLogP of 2.73, 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-(6-methyl-3-pyridinyl)imidazolidine-2,4-dione is sourced from PubChem (CID 121437883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).