1-[2-[4-[[[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione

C27H32ClFN2O3 — CID 122471776

IUPAC1-[2-[4-[[[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione
SMILESCCc1cc(CN(C2CCC2)[C@H](C)c2ccc(Cl)c(F)c2)ccc1OCCN1C(=O)CCC1=O
InChIInChI=1S/C27H32ClFN2O3/c1-3-20-15-19(7-10-25(20)34-14-13-30-26(32)11-12-27(30)33)17-31(22-5-4-6-22)18(2)21-8-9-23(28)24(29)16-21/h7-10,15-16,18,22H,3-6,11-14,17H2,1-2H3/t18-/m1/s1
InChIKeyVEJXAMSXJHYXRT-GOSISDBHSA-N
MW487.02 g/mol
LogP5.68
Rot. Bonds10

About 1-[2-[4-[[[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione

1-[2-[4-[[[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione (PubChem CID 122471776) has the molecular formula C27H32ClFN2O3 and a molecular weight of 487.02 g/mol. Its IUPAC name is 1-[2-[4-[[[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[4-[[[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione
PubChem CID122471776
Molecular FormulaC27H32ClFN2O3
Molecular Weight487.02 g/mol
Exact Mass486.21
IUPAC Name1-[2-[4-[[[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione
SMILESCCc1cc(CN(C2CCC2)[C@H](C)c2ccc(Cl)c(F)c2)ccc1OCCN1C(=O)CCC1=O
InChIInChI=1S/C27H32ClFN2O3/c1-3-20-15-19(7-10-25(20)34-14-13-30-26(32)11-12-27(30)33)17-31(22-5-4-6-22)18(2)21-8-9-23(28)24(29)16-21/h7-10,15-16,18,22H,3-6,11-14,17H2,1-2H3/t18-/m1/s1
InChIKeyVEJXAMSXJHYXRT-GOSISDBHSA-N
XLogP5.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.02
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[4-[[[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione (CID 122471776) is 1-[2-[4-[[[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[4-[[[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[4-[[[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione is CCc1cc(CN(C2CCC2)[C@H](C)c2ccc(Cl)c(F)c2)ccc1OCCN1C(=O)CCC1=O.
What is the InChIKey of 1-[2-[4-[[[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione?
The InChIKey is VEJXAMSXJHYXRT-GOSISDBHSA-N. The full InChI is InChI=1S/C27H32ClFN2O3/c1-3-20-15-19(7-10-25(20)34-14-13-30-26(32)11-12-27(30)33)17-31(22-5-4-6-22)18(2)21-8-9-23(28)24(29)16-21/h7-10,15-16,18,22H,3-6,11-14,17H2,1-2H3/t18-/m1/s1.
What are the key properties of 1-[2-[4-[[[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione?
1-[2-[4-[[[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione has a molecular weight of 487.02 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-cyclobutylamino]methyl]-2-ethylphenoxy]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 122471776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).