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

C24H30F2N4O4 — CID 159218788

IUPAC5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione
SMILESCC(=O)N1CC(C2(CC(C)C(=O)N3CCN(c4ccc(F)c(F)c4)[C@@H](C)C3)NC(=O)CC2=O)C1
InChIInChI=1S/C24H30F2N4O4/c1-14(10-24(21(32)9-22(33)27-24)17-12-29(13-17)16(3)31)23(34)28-6-7-30(15(2)11-28)18-4-5-19(25)20(26)8-18/h4-5,8,14-15,17H,6-7,9-13H2,1-3H3,(H,27,33)/t14?,15-,24?/m0/s1
InChIKeyKRKNRELLZZDHMX-RMJFEQTRSA-N
MW476.52 g/mol
LogP1.33
Rot. Bonds5

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

5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione (PubChem CID 159218788) has the molecular formula C24H30F2N4O4 and a molecular weight of 476.52 g/mol. Its IUPAC name is 5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione
PubChem CID159218788
Molecular FormulaC24H30F2N4O4
Molecular Weight476.52 g/mol
Exact Mass476.22
IUPAC Name5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione
SMILESCC(=O)N1CC(C2(CC(C)C(=O)N3CCN(c4ccc(F)c(F)c4)[C@@H](C)C3)NC(=O)CC2=O)C1
InChIInChI=1S/C24H30F2N4O4/c1-14(10-24(21(32)9-22(33)27-24)17-12-29(13-17)16(3)31)23(34)28-6-7-30(15(2)11-28)18-4-5-19(25)20(26)8-18/h4-5,8,14-15,17H,6-7,9-13H2,1-3H3,(H,27,33)/t14?,15-,24?/m0/s1
InChIKeyKRKNRELLZZDHMX-RMJFEQTRSA-N
XLogP1.33
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione?
The IUPAC name of 5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione (CID 159218788) is 5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione.
What is the SMILES notation for 5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione?
The canonical SMILES for 5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione is CC(=O)N1CC(C2(CC(C)C(=O)N3CCN(c4ccc(F)c(F)c4)[C@@H](C)C3)NC(=O)CC2=O)C1.
What is the InChIKey of 5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione?
The InChIKey is KRKNRELLZZDHMX-RMJFEQTRSA-N. The full InChI is InChI=1S/C24H30F2N4O4/c1-14(10-24(21(32)9-22(33)27-24)17-12-29(13-17)16(3)31)23(34)28-6-7-30(15(2)11-28)18-4-5-19(25)20(26)8-18/h4-5,8,14-15,17H,6-7,9-13H2,1-3H3,(H,27,33)/t14?,15-,24?/m0/s1.
What are the key properties of 5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione?
5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione has a molecular weight of 476.52 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione is sourced from PubChem (CID 159218788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).