(2S)-5-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]acetyl]-1'-methylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione

C28H28F3N3O4 — CID 148999720

IUPAC(2S)-5-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]acetyl]-1'-methylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione
SMILESCCN1C(=O)[C@@H](CC(=O)c2ccc3c(c2)C[C@@]2(C3)C(=O)NC(=O)N2C)C[C@@H](c2cc(F)cc(F)c2F)[C@H]1C
InChIInChI=1S/C28H28F3N3O4/c1-4-34-14(2)20(21-10-19(29)11-22(30)24(21)31)8-17(25(34)36)9-23(35)15-5-6-16-12-28(13-18(16)7-15)26(37)32-27(38)33(28)3/h5-7,10-11,14,17,20H,4,8-9,12-13H2,1-3H3,(H,32,37,38)/t14-,17-,20-,28+/m1/s1
InChIKeyPZKGYZARVKAHQG-ITSZWFEXSA-N
MW527.54 g/mol
LogP3.74
Rot. Bonds5

About (2S)-5-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]acetyl]-1'-methylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione

(2S)-5-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]acetyl]-1'-methylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione (PubChem CID 148999720) has the molecular formula C28H28F3N3O4 and a molecular weight of 527.54 g/mol. Its IUPAC name is (2S)-5-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]acetyl]-1'-methylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(2S)-5-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]acetyl]-1'-methylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione
PubChem CID148999720
Molecular FormulaC28H28F3N3O4
Molecular Weight527.54 g/mol
Exact Mass527.20
IUPAC Name(2S)-5-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]acetyl]-1'-methylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione
SMILESCCN1C(=O)[C@@H](CC(=O)c2ccc3c(c2)C[C@@]2(C3)C(=O)NC(=O)N2C)C[C@@H](c2cc(F)cc(F)c2F)[C@H]1C
InChIInChI=1S/C28H28F3N3O4/c1-4-34-14(2)20(21-10-19(29)11-22(30)24(21)31)8-17(25(34)36)9-23(35)15-5-6-16-12-28(13-18(16)7-15)26(37)32-27(38)33(28)3/h5-7,10-11,14,17,20H,4,8-9,12-13H2,1-3H3,(H,32,37,38)/t14-,17-,20-,28+/m1/s1
InChIKeyPZKGYZARVKAHQG-ITSZWFEXSA-N
XLogP3.74
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (2S)-5-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]acetyl]-1'-methylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]acetyl]-1'-methylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (2S)-5-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]acetyl]-1'-methylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione (CID 148999720) is (2S)-5-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]acetyl]-1'-methylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (2S)-5-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]acetyl]-1'-methylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (2S)-5-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]acetyl]-1'-methylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione is CCN1C(=O)[C@@H](CC(=O)c2ccc3c(c2)C[C@@]2(C3)C(=O)NC(=O)N2C)C[C@@H](c2cc(F)cc(F)c2F)[C@H]1C.
What is the InChIKey of (2S)-5-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]acetyl]-1'-methylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione?
The InChIKey is PZKGYZARVKAHQG-ITSZWFEXSA-N. The full InChI is InChI=1S/C28H28F3N3O4/c1-4-34-14(2)20(21-10-19(29)11-22(30)24(21)31)8-17(25(34)36)9-23(35)15-5-6-16-12-28(13-18(16)7-15)26(37)32-27(38)33(28)3/h5-7,10-11,14,17,20H,4,8-9,12-13H2,1-3H3,(H,32,37,38)/t14-,17-,20-,28+/m1/s1.
What are the key properties of (2S)-5-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]acetyl]-1'-methylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione?
(2S)-5-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]acetyl]-1'-methylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione has a molecular weight of 527.54 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]acetyl]-1'-methylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 148999720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).