3-[3-[[(1S,2S)-6-chloro-4-fluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]imidazolidine-2,4-dione

C22H20ClF2N3O4 — CID 58393453

IUPAC3-[3-[[(1S,2S)-6-chloro-4-fluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1c1ccc(F)c(O[C@H]2c3cc(Cl)cc(F)c3C[C@@H]2N2CC[C@@H](O)C2)c1
InChIInChI=1S/C22H20ClF2N3O4/c23-11-5-15-14(17(25)6-11)8-18(27-4-3-13(29)10-27)21(15)32-19-7-12(1-2-16(19)24)28-20(30)9-26-22(28)31/h1-2,5-7,13,18,21,29H,3-4,8-10H2,(H,26,31)/t13-,18+,21+/m1/s1
InChIKeyKCDRRFKCNCRZET-MPKWNAGQSA-N
MW463.87 g/mol
LogP2.79
Rot. Bonds4

About 3-[3-[[(1S,2S)-6-chloro-4-fluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]imidazolidine-2,4-dione

3-[3-[[(1S,2S)-6-chloro-4-fluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]imidazolidine-2,4-dione (PubChem CID 58393453) has the molecular formula C22H20ClF2N3O4 and a molecular weight of 463.87 g/mol. Its IUPAC name is 3-[3-[[(1S,2S)-6-chloro-4-fluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[[(1S,2S)-6-chloro-4-fluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]imidazolidine-2,4-dione
PubChem CID58393453
Molecular FormulaC22H20ClF2N3O4
Molecular Weight463.87 g/mol
Exact Mass463.11
IUPAC Name3-[3-[[(1S,2S)-6-chloro-4-fluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1c1ccc(F)c(O[C@H]2c3cc(Cl)cc(F)c3C[C@@H]2N2CC[C@@H](O)C2)c1
InChIInChI=1S/C22H20ClF2N3O4/c23-11-5-15-14(17(25)6-11)8-18(27-4-3-13(29)10-27)21(15)32-19-7-12(1-2-16(19)24)28-20(30)9-26-22(28)31/h1-2,5-7,13,18,21,29H,3-4,8-10H2,(H,26,31)/t13-,18+,21+/m1/s1
InChIKeyKCDRRFKCNCRZET-MPKWNAGQSA-N
XLogP2.79
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-[[(1S,2S)-6-chloro-4-fluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[3-[[(1S,2S)-6-chloro-4-fluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]imidazolidine-2,4-dione (CID 58393453) is 3-[3-[[(1S,2S)-6-chloro-4-fluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-[[(1S,2S)-6-chloro-4-fluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[3-[[(1S,2S)-6-chloro-4-fluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]imidazolidine-2,4-dione is O=C1CNC(=O)N1c1ccc(F)c(O[C@H]2c3cc(Cl)cc(F)c3C[C@@H]2N2CC[C@@H](O)C2)c1.
What is the InChIKey of 3-[3-[[(1S,2S)-6-chloro-4-fluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]imidazolidine-2,4-dione?
The InChIKey is KCDRRFKCNCRZET-MPKWNAGQSA-N. The full InChI is InChI=1S/C22H20ClF2N3O4/c23-11-5-15-14(17(25)6-11)8-18(27-4-3-13(29)10-27)21(15)32-19-7-12(1-2-16(19)24)28-20(30)9-26-22(28)31/h1-2,5-7,13,18,21,29H,3-4,8-10H2,(H,26,31)/t13-,18+,21+/m1/s1.
What are the key properties of 3-[3-[[(1S,2S)-6-chloro-4-fluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]imidazolidine-2,4-dione?
3-[3-[[(1S,2S)-6-chloro-4-fluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]imidazolidine-2,4-dione has a molecular weight of 463.87 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(1S,2S)-6-chloro-4-fluoro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 58393453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).