8-(2,5-difluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C22H21F2N3O3 — CID 83276840

IUPAC8-(2,5-difluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(CN2C(=O)NC3(CCN(C(=O)c4cc(F)ccc4F)CC3)C2=O)cc1
InChIInChI=1S/C22H21F2N3O3/c1-14-2-4-15(5-3-14)13-27-20(29)22(25-21(27)30)8-10-26(11-9-22)19(28)17-12-16(23)6-7-18(17)24/h2-7,12H,8-11,13H2,1H3,(H,25,30)
InChIKeyAWPRUUOJZAMIHP-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.00
Rot. Bonds3

About 8-(2,5-difluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-(2,5-difluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 83276840) has the molecular formula C22H21F2N3O3 and a molecular weight of 413.42 g/mol. Its IUPAC name is 8-(2,5-difluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-(2,5-difluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID83276840
Molecular FormulaC22H21F2N3O3
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC Name8-(2,5-difluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(CN2C(=O)NC3(CCN(C(=O)c4cc(F)ccc4F)CC3)C2=O)cc1
InChIInChI=1S/C22H21F2N3O3/c1-14-2-4-15(5-3-14)13-27-20(29)22(25-21(27)30)8-10-26(11-9-22)19(28)17-12-16(23)6-7-18(17)24/h2-7,12H,8-11,13H2,1H3,(H,25,30)
InChIKeyAWPRUUOJZAMIHP-UHFFFAOYSA-N
XLogP3.00
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
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 8-(2,5-difluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-(2,5-difluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 83276840) is 8-(2,5-difluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-(2,5-difluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-(2,5-difluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cc1ccc(CN2C(=O)NC3(CCN(C(=O)c4cc(F)ccc4F)CC3)C2=O)cc1.
What is the InChIKey of 8-(2,5-difluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is AWPRUUOJZAMIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3/c1-14-2-4-15(5-3-14)13-27-20(29)22(25-21(27)30)8-10-26(11-9-22)19(28)17-12-16(23)6-7-18(17)24/h2-7,12H,8-11,13H2,1H3,(H,25,30).
What are the key properties of 8-(2,5-difluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-(2,5-difluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 413.42 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-difluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 83276840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).