3-ethyl-1-[(1R)-1-[4-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]phenyl]ethyl]imidazolidine-2,4-dione

C23H22F3N3O3 — CID 52932330

IUPAC3-ethyl-1-[(1R)-1-[4-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]phenyl]ethyl]imidazolidine-2,4-dione
SMILESCCN1C(=O)CN([C@H](C)c2ccc(-c3ccc4c(c3)CN(CC(F)(F)F)C4=O)cc2)C1=O
InChIInChI=1S/C23H22F3N3O3/c1-3-28-20(30)12-29(22(28)32)14(2)15-4-6-16(7-5-15)17-8-9-19-18(10-17)11-27(21(19)31)13-23(24,25)26/h4-10,14H,3,11-13H2,1-2H3/t14-/m1/s1
InChIKeyNWSXGPSUHGGFDF-CQSZACIVSA-N
MW445.44 g/mol
LogP4.22
Rot. Bonds5

About 3-ethyl-1-[(1R)-1-[4-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]phenyl]ethyl]imidazolidine-2,4-dione

3-ethyl-1-[(1R)-1-[4-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]phenyl]ethyl]imidazolidine-2,4-dione (PubChem CID 52932330) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 3-ethyl-1-[(1R)-1-[4-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]phenyl]ethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-ethyl-1-[(1R)-1-[4-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]phenyl]ethyl]imidazolidine-2,4-dione
PubChem CID52932330
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name3-ethyl-1-[(1R)-1-[4-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]phenyl]ethyl]imidazolidine-2,4-dione
SMILESCCN1C(=O)CN([C@H](C)c2ccc(-c3ccc4c(c3)CN(CC(F)(F)F)C4=O)cc2)C1=O
InChIInChI=1S/C23H22F3N3O3/c1-3-28-20(30)12-29(22(28)32)14(2)15-4-6-16(7-5-15)17-8-9-19-18(10-17)11-27(21(19)31)13-23(24,25)26/h4-10,14H,3,11-13H2,1-2H3/t14-/m1/s1
InChIKeyNWSXGPSUHGGFDF-CQSZACIVSA-N
XLogP4.22
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(1R)-1-[4-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]phenyl]ethyl]imidazolidine-2,4-dione?
The IUPAC name of 3-ethyl-1-[(1R)-1-[4-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]phenyl]ethyl]imidazolidine-2,4-dione (CID 52932330) is 3-ethyl-1-[(1R)-1-[4-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]phenyl]ethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-ethyl-1-[(1R)-1-[4-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]phenyl]ethyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-ethyl-1-[(1R)-1-[4-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]phenyl]ethyl]imidazolidine-2,4-dione is CCN1C(=O)CN([C@H](C)c2ccc(-c3ccc4c(c3)CN(CC(F)(F)F)C4=O)cc2)C1=O.
What is the InChIKey of 3-ethyl-1-[(1R)-1-[4-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]phenyl]ethyl]imidazolidine-2,4-dione?
The InChIKey is NWSXGPSUHGGFDF-CQSZACIVSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-3-28-20(30)12-29(22(28)32)14(2)15-4-6-16(7-5-15)17-8-9-19-18(10-17)11-27(21(19)31)13-23(24,25)26/h4-10,14H,3,11-13H2,1-2H3/t14-/m1/s1.
What are the key properties of 3-ethyl-1-[(1R)-1-[4-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]phenyl]ethyl]imidazolidine-2,4-dione?
3-ethyl-1-[(1R)-1-[4-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]phenyl]ethyl]imidazolidine-2,4-dione has a molecular weight of 445.44 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(1R)-1-[4-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]phenyl]ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 52932330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).