6-benzyl-4-[[5-[3,5-difluoro-4-oxo-6-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

C21H14F5N5O3S — CID 175679624

About 6-benzyl-4-[[5-[3,5-difluoro-4-oxo-6-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

6-benzyl-4-[[5-[3,5-difluoro-4-oxo-6-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 175679624) has the molecular formula C21H14F5N5O3S and a molecular weight of 511.43 g/mol. Its IUPAC name is 6-benzyl-4-[[5-[3,5-difluoro-4-oxo-6-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

• Compound Name: 6-benzyl-4-[[5-[3,5-difluoro-4-oxo-6-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
• PubChem CID: 175679624
• Molecular Formula: C21H14F5N5O3S
• Molecular Weight: 511.43 g/mol
• Exact Mass: 511.07
• IUPAC Name: 6-benzyl-4-[[5-[3,5-difluoro-4-oxo-6-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
• SMILES: O=C1N(Cc2ccccc2)C(=O)C2(CC2)N1Cc1nnc(-c2[nH]c(C(F)(F)F)c(F)c(=O)c2F)s1
• InChI: InChI=1S/C21H14F5N5O3S/c22-12-14(27-16(21(24,25)26)13(23)15(12)32)17-29-28-11(35-17)9-31-19(34)30(18(33)20(31)6-7-20)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,27,32)
• InChIKey: OIURYFHHAAERCD-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.43
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4-[[5-[3,5-difluoro-4-oxo-6-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

The IUPAC name of 6-benzyl-4-[[5-[3,5-difluoro-4-oxo-6-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 175679624) is 6-benzyl-4-[[5-[3,5-difluoro-4-oxo-6-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

What is the SMILES notation for 6-benzyl-4-[[5-[3,5-difluoro-4-oxo-6-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

The canonical SMILES for 6-benzyl-4-[[5-[3,5-difluoro-4-oxo-6-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is O=C1N(Cc2ccccc2)C(=O)C2(CC2)N1Cc1nnc(-c2[nH]c(C(F)(F)F)c(F)c(=O)c2F)s1.

What is the InChIKey of 6-benzyl-4-[[5-[3,5-difluoro-4-oxo-6-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

The InChIKey is OIURYFHHAAERCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5N5O3S/c22-12-14(27-16(21(24,25)26)13(23)15(12)32)17-29-28-11(35-17)9-31-19(34)30(18(33)20(31)6-7-20)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,27,32).

What are the key properties of 6-benzyl-4-[[5-[3,5-difluoro-4-oxo-6-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

6-benzyl-4-[[5-[3,5-difluoro-4-oxo-6-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 511.43 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-4-[[5-[3,5-difluoro-4-oxo-6-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 175679624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).