8-[(3,4-difluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione

C24H25F2N3O4S — CID 44537928

IUPAC8-[(3,4-difluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione
SMILESCS(=O)(=O)c1ccc(CN2C(=O)NC3(CC4CCC(C3)N4Cc3ccc(F)c(F)c3)C2=O)cc1
InChIInChI=1S/C24H25F2N3O4S/c1-34(32,33)19-7-2-15(3-8-19)13-29-22(30)24(27-23(29)31)11-17-5-6-18(12-24)28(17)14-16-4-9-20(25)21(26)10-16/h2-4,7-10,17-18H,5-6,11-14H2,1H3,(H,27,31)
InChIKeyWVSLKXLLNUFKAW-UHFFFAOYSA-N
MW489.54 g/mol
LogP2.99
Rot. Bonds5

About 8-[(3,4-difluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione

8-[(3,4-difluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione (PubChem CID 44537928) has the molecular formula C24H25F2N3O4S and a molecular weight of 489.54 g/mol. Its IUPAC name is 8-[(3,4-difluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name8-[(3,4-difluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione
PubChem CID44537928
Molecular FormulaC24H25F2N3O4S
Molecular Weight489.54 g/mol
Exact Mass489.15
IUPAC Name8-[(3,4-difluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione
SMILESCS(=O)(=O)c1ccc(CN2C(=O)NC3(CC4CCC(C3)N4Cc3ccc(F)c(F)c3)C2=O)cc1
InChIInChI=1S/C24H25F2N3O4S/c1-34(32,33)19-7-2-15(3-8-19)13-29-22(30)24(27-23(29)31)11-17-5-6-18(12-24)28(17)14-16-4-9-20(25)21(26)10-16/h2-4,7-10,17-18H,5-6,11-14H2,1H3,(H,27,31)
InChIKeyWVSLKXLLNUFKAW-UHFFFAOYSA-N
XLogP2.99
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 52.99
H-Bond Donors ≤ 51
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-[(3,4-difluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione?
The IUPAC name of 8-[(3,4-difluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione (CID 44537928) is 8-[(3,4-difluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for 8-[(3,4-difluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for 8-[(3,4-difluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione is CS(=O)(=O)c1ccc(CN2C(=O)NC3(CC4CCC(C3)N4Cc3ccc(F)c(F)c3)C2=O)cc1.
What is the InChIKey of 8-[(3,4-difluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione?
The InChIKey is WVSLKXLLNUFKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O4S/c1-34(32,33)19-7-2-15(3-8-19)13-29-22(30)24(27-23(29)31)11-17-5-6-18(12-24)28(17)14-16-4-9-20(25)21(26)10-16/h2-4,7-10,17-18H,5-6,11-14H2,1H3,(H,27,31).
What are the key properties of 8-[(3,4-difluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione?
8-[(3,4-difluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione has a molecular weight of 489.54 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,4-difluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 44537928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).