8,8-difluoro-3-[2-[4-[3-(hydroxymethyl)-2-pyridinyl]phenyl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C22H21F2N3O4 — CID 118366358

IUPAC8,8-difluoro-3-[2-[4-[3-(hydroxymethyl)-2-pyridinyl]phenyl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C(CN1C(=O)NC2(CCC(F)(F)CC2)C1=O)c1ccc(-c2ncccc2CO)cc1
InChIInChI=1S/C22H21F2N3O4/c23-22(24)9-7-21(8-10-22)19(30)27(20(31)26-21)12-17(29)14-3-5-15(6-4-14)18-16(13-28)2-1-11-25-18/h1-6,11,28H,7-10,12-13H2,(H,26,31)
InChIKeyRFLKLYRRGKXEDS-UHFFFAOYSA-N
MW429.42 g/mol
LogP2.92
Rot. Bonds5

About 8,8-difluoro-3-[2-[4-[3-(hydroxymethyl)-2-pyridinyl]phenyl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

8,8-difluoro-3-[2-[4-[3-(hydroxymethyl)-2-pyridinyl]phenyl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 118366358) has the molecular formula C22H21F2N3O4 and a molecular weight of 429.42 g/mol. Its IUPAC name is 8,8-difluoro-3-[2-[4-[3-(hydroxymethyl)-2-pyridinyl]phenyl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8,8-difluoro-3-[2-[4-[3-(hydroxymethyl)-2-pyridinyl]phenyl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID118366358
Molecular FormulaC22H21F2N3O4
Molecular Weight429.42 g/mol
Exact Mass429.15
IUPAC Name8,8-difluoro-3-[2-[4-[3-(hydroxymethyl)-2-pyridinyl]phenyl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C(CN1C(=O)NC2(CCC(F)(F)CC2)C1=O)c1ccc(-c2ncccc2CO)cc1
InChIInChI=1S/C22H21F2N3O4/c23-22(24)9-7-21(8-10-22)19(30)27(20(31)26-21)12-17(29)14-3-5-15(6-4-14)18-16(13-28)2-1-11-25-18/h1-6,11,28H,7-10,12-13H2,(H,26,31)
InChIKeyRFLKLYRRGKXEDS-UHFFFAOYSA-N
XLogP2.92
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 52.92
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 8,8-difluoro-3-[2-[4-[3-(hydroxymethyl)-2-pyridinyl]phenyl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8,8-difluoro-3-[2-[4-[3-(hydroxymethyl)-2-pyridinyl]phenyl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 118366358) is 8,8-difluoro-3-[2-[4-[3-(hydroxymethyl)-2-pyridinyl]phenyl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8,8-difluoro-3-[2-[4-[3-(hydroxymethyl)-2-pyridinyl]phenyl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8,8-difluoro-3-[2-[4-[3-(hydroxymethyl)-2-pyridinyl]phenyl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is O=C(CN1C(=O)NC2(CCC(F)(F)CC2)C1=O)c1ccc(-c2ncccc2CO)cc1.
What is the InChIKey of 8,8-difluoro-3-[2-[4-[3-(hydroxymethyl)-2-pyridinyl]phenyl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is RFLKLYRRGKXEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O4/c23-22(24)9-7-21(8-10-22)19(30)27(20(31)26-21)12-17(29)14-3-5-15(6-4-14)18-16(13-28)2-1-11-25-18/h1-6,11,28H,7-10,12-13H2,(H,26,31).
What are the key properties of 8,8-difluoro-3-[2-[4-[3-(hydroxymethyl)-2-pyridinyl]phenyl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
8,8-difluoro-3-[2-[4-[3-(hydroxymethyl)-2-pyridinyl]phenyl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 429.42 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-difluoro-3-[2-[4-[3-(hydroxymethyl)-2-pyridinyl]phenyl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 118366358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).