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

C22H24FN5O3 — CID 121437633

IUPAC5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione
SMILESC[C@H]1CN(C(=O)CCC2(c3cccnc3)NC(=O)NC2=O)CCN1c1cccc(F)c1
InChIInChI=1S/C22H24FN5O3/c1-15-14-27(10-11-28(15)18-6-2-5-17(23)12-18)19(29)7-8-22(16-4-3-9-24-13-16)20(30)25-21(31)26-22/h2-6,9,12-13,15H,7-8,10-11,14H2,1H3,(H2,25,26,30,31)/t15-,22?/m0/s1
InChIKeyDJBVJDYECJRAAO-UEDXYCIISA-N
MW425.46 g/mol
LogP1.77
Rot. Bonds5

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

5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione (PubChem CID 121437633) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione
PubChem CID121437633
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Name5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione
SMILESC[C@H]1CN(C(=O)CCC2(c3cccnc3)NC(=O)NC2=O)CCN1c1cccc(F)c1
InChIInChI=1S/C22H24FN5O3/c1-15-14-27(10-11-28(15)18-6-2-5-17(23)12-18)19(29)7-8-22(16-4-3-9-24-13-16)20(30)25-21(31)26-22/h2-6,9,12-13,15H,7-8,10-11,14H2,1H3,(H2,25,26,30,31)/t15-,22?/m0/s1
InChIKeyDJBVJDYECJRAAO-UEDXYCIISA-N
XLogP1.77
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 51.77
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-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione?
The IUPAC name of 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione (CID 121437633) is 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione?
The canonical SMILES for 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione is C[C@H]1CN(C(=O)CCC2(c3cccnc3)NC(=O)NC2=O)CCN1c1cccc(F)c1.
What is the InChIKey of 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione?
The InChIKey is DJBVJDYECJRAAO-UEDXYCIISA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-15-14-27(10-11-28(15)18-6-2-5-17(23)12-18)19(29)7-8-22(16-4-3-9-24-13-16)20(30)25-21(31)26-22/h2-6,9,12-13,15H,7-8,10-11,14H2,1H3,(H2,25,26,30,31)/t15-,22?/m0/s1.
What are the key properties of 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione?
5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione has a molecular weight of 425.46 g/mol, XLogP of 1.77, 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-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione is sourced from PubChem (CID 121437633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).