5-(azetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione

C21H27F2N5O3 — CID 121437556

IUPAC5-(azetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione
SMILESCC(CC1(C2CNC2)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(F)c2)[C@@H](C)C1
InChIInChI=1S/C21H27F2N5O3/c1-12(8-21(14-9-24-10-14)19(30)25-20(31)26-21)18(29)27-5-6-28(13(2)11-27)15-3-4-16(22)17(23)7-15/h3-4,7,12-14,24H,5-6,8-11H2,1-2H3,(H2,25,26,30,31)/t12?,13-,21?/m0/s1
InChIKeyMDMDOYSCXPYHKO-LAMFTWINSA-N
MW435.48 g/mol
LogP0.83
Rot. Bonds5

About 5-(azetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione

5-(azetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione (PubChem CID 121437556) has the molecular formula C21H27F2N5O3 and a molecular weight of 435.48 g/mol. Its IUPAC name is 5-(azetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(azetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione
PubChem CID121437556
Molecular FormulaC21H27F2N5O3
Molecular Weight435.48 g/mol
Exact Mass435.21
IUPAC Name5-(azetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione
SMILESCC(CC1(C2CNC2)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(F)c2)[C@@H](C)C1
InChIInChI=1S/C21H27F2N5O3/c1-12(8-21(14-9-24-10-14)19(30)25-20(31)26-21)18(29)27-5-6-28(13(2)11-27)15-3-4-16(22)17(23)7-15/h3-4,7,12-14,24H,5-6,8-11H2,1-2H3,(H2,25,26,30,31)/t12?,13-,21?/m0/s1
InChIKeyMDMDOYSCXPYHKO-LAMFTWINSA-N
XLogP0.83
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 50.83
H-Bond Donors ≤ 53
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-(azetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione?
The IUPAC name of 5-(azetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione (CID 121437556) is 5-(azetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-(azetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-(azetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione is CC(CC1(C2CNC2)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(F)c2)[C@@H](C)C1.
What is the InChIKey of 5-(azetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione?
The InChIKey is MDMDOYSCXPYHKO-LAMFTWINSA-N. The full InChI is InChI=1S/C21H27F2N5O3/c1-12(8-21(14-9-24-10-14)19(30)25-20(31)26-21)18(29)27-5-6-28(13(2)11-27)15-3-4-16(22)17(23)7-15/h3-4,7,12-14,24H,5-6,8-11H2,1-2H3,(H2,25,26,30,31)/t12?,13-,21?/m0/s1.
What are the key properties of 5-(azetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione?
5-(azetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione has a molecular weight of 435.48 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione is sourced from PubChem (CID 121437556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).