8-chloro-1-[3-[5-[[3-fluoro-2,4-bis(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione

C21H18ClF7N8O2 — CID 58478132

About 8-chloro-1-[3-[5-[[3-fluoro-2,4-bis(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione

8-chloro-1-[3-[5-[[3-fluoro-2,4-bis(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione (PubChem CID 58478132) has the molecular formula C21H18ClF7N8O2 and a molecular weight of 582.87 g/mol. Its IUPAC name is 8-chloro-1-[3-[5-[[3-fluoro-2,4-bis(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione.

Molecular Properties

• Compound Name: 8-chloro-1-[3-[5-[[3-fluoro-2,4-bis(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione
• PubChem CID: 58478132
• Molecular Formula: C21H18ClF7N8O2
• Molecular Weight: 582.87 g/mol
• Exact Mass: 582.11
• IUPAC Name: 8-chloro-1-[3-[5-[[3-fluoro-2,4-bis(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione
• SMILES: CCCn1c(=O)n(CCCn2nnc(Cc3ccc(C(F)(F)F)c(F)c3C(F)(F)F)n2)c(=O)c2[nH]c(Cl)nc21
• InChI: InChI=1S/C21H18ClF7N8O2/c1-2-6-35-16-15(30-18(22)31-16)17(38)36(19(35)39)7-3-8-37-33-12(32-34-37)9-10-4-5-11(20(24,25)26)14(23)13(10)21(27,28)29/h4-5H,2-3,6-9H2,1H3,(H,30,31)
• InChIKey: YIIJOSAXVTYKTH-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 116.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.87
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[3-[5-[[3-fluoro-2,4-bis(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione?

The IUPAC name of 8-chloro-1-[3-[5-[[3-fluoro-2,4-bis(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione (CID 58478132) is 8-chloro-1-[3-[5-[[3-fluoro-2,4-bis(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione.

What is the SMILES notation for 8-chloro-1-[3-[5-[[3-fluoro-2,4-bis(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione?

The canonical SMILES for 8-chloro-1-[3-[5-[[3-fluoro-2,4-bis(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione is CCCn1c(=O)n(CCCn2nnc(Cc3ccc(C(F)(F)F)c(F)c3C(F)(F)F)n2)c(=O)c2[nH]c(Cl)nc21.

What is the InChIKey of 8-chloro-1-[3-[5-[[3-fluoro-2,4-bis(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione?

The InChIKey is YIIJOSAXVTYKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF7N8O2/c1-2-6-35-16-15(30-18(22)31-16)17(38)36(19(35)39)7-3-8-37-33-12(32-34-37)9-10-4-5-11(20(24,25)26)14(23)13(10)21(27,28)29/h4-5H,2-3,6-9H2,1H3,(H,30,31).

What are the key properties of 8-chloro-1-[3-[5-[[3-fluoro-2,4-bis(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione?

8-chloro-1-[3-[5-[[3-fluoro-2,4-bis(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione has a molecular weight of 582.87 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-[3-[5-[[3-fluoro-2,4-bis(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 58478132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).