3-[4-(1-adamantyl)piperazin-1-yl]-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione

C25H30ClF2N3O3 — CID 3678386

IUPAC3-[4-(1-adamantyl)piperazin-1-yl]-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)C(=O)N1c1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C25H30ClF2N3O3/c26-25(27,28)34-20-3-1-19(2-4-20)31-22(32)12-21(23(31)33)29-5-7-30(8-6-29)24-13-16-9-17(14-24)11-18(10-16)15-24/h1-4,16-18,21H,5-15H2
InChIKeyDNPKIZHYZNGQIO-UHFFFAOYSA-N
MW493.98 g/mol
LogP4.07
Rot. Bonds5

About 3-[4-(1-adamantyl)piperazin-1-yl]-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione

3-[4-(1-adamantyl)piperazin-1-yl]-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione (PubChem CID 3678386) has the molecular formula C25H30ClF2N3O3 and a molecular weight of 493.98 g/mol. Its IUPAC name is 3-[4-(1-adamantyl)piperazin-1-yl]-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(1-adamantyl)piperazin-1-yl]-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione
PubChem CID3678386
Molecular FormulaC25H30ClF2N3O3
Molecular Weight493.98 g/mol
Exact Mass493.19
IUPAC Name3-[4-(1-adamantyl)piperazin-1-yl]-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)C(=O)N1c1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C25H30ClF2N3O3/c26-25(27,28)34-20-3-1-19(2-4-20)31-22(32)12-21(23(31)33)29-5-7-30(8-6-29)24-13-16-9-17(14-24)11-18(10-16)15-24/h1-4,16-18,21H,5-15H2
InChIKeyDNPKIZHYZNGQIO-UHFFFAOYSA-N
XLogP4.07
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.98
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-adamantyl)piperazin-1-yl]-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(1-adamantyl)piperazin-1-yl]-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione (CID 3678386) is 3-[4-(1-adamantyl)piperazin-1-yl]-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(1-adamantyl)piperazin-1-yl]-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(1-adamantyl)piperazin-1-yl]-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione is O=C1CC(N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)C(=O)N1c1ccc(OC(F)(F)Cl)cc1.
What is the InChIKey of 3-[4-(1-adamantyl)piperazin-1-yl]-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione?
The InChIKey is DNPKIZHYZNGQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF2N3O3/c26-25(27,28)34-20-3-1-19(2-4-20)31-22(32)12-21(23(31)33)29-5-7-30(8-6-29)24-13-16-9-17(14-24)11-18(10-16)15-24/h1-4,16-18,21H,5-15H2.
What are the key properties of 3-[4-(1-adamantyl)piperazin-1-yl]-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione?
3-[4-(1-adamantyl)piperazin-1-yl]-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione has a molecular weight of 493.98 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-adamantyl)piperazin-1-yl]-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 3678386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).