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

C20H19ClF4N8O2 — CID 59395554

IUPAC8-chloro-1-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(CCCn2nnc(Cc3ccc(F)c(C(F)(F)F)c3)n2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C20H19ClF4N8O2/c1-2-6-31-16-15(26-18(21)27-16)17(34)32(19(31)35)7-3-8-33-29-14(28-30-33)10-11-4-5-13(22)12(9-11)20(23,24)25/h4-5,9H,2-3,6-8,10H2,1H3,(H,26,27)
InChIKeyOYDSBQZXXYDLNB-UHFFFAOYSA-N
MW514.87 g/mol
LogP2.78
Rot. Bonds8

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

8-chloro-1-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione (PubChem CID 59395554) has the molecular formula C20H19ClF4N8O2 and a molecular weight of 514.87 g/mol. Its IUPAC name is 8-chloro-1-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione
PubChem CID59395554
Molecular FormulaC20H19ClF4N8O2
Molecular Weight514.87 g/mol
Exact Mass514.13
IUPAC Name8-chloro-1-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(CCCn2nnc(Cc3ccc(F)c(C(F)(F)F)c3)n2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C20H19ClF4N8O2/c1-2-6-31-16-15(26-18(21)27-16)17(34)32(19(31)35)7-3-8-33-29-14(28-30-33)10-11-4-5-13(22)12(9-11)20(23,24)25/h4-5,9H,2-3,6-8,10H2,1H3,(H,26,27)
InChIKeyOYDSBQZXXYDLNB-UHFFFAOYSA-N
XLogP2.78
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.87
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione?
The IUPAC name of 8-chloro-1-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione (CID 59395554) is 8-chloro-1-[3-[5-[[4-fluoro-3-(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-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione?
The canonical SMILES for 8-chloro-1-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione is CCCn1c(=O)n(CCCn2nnc(Cc3ccc(F)c(C(F)(F)F)c3)n2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 8-chloro-1-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione?
The InChIKey is OYDSBQZXXYDLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF4N8O2/c1-2-6-31-16-15(26-18(21)27-16)17(34)32(19(31)35)7-3-8-33-29-14(28-30-33)10-11-4-5-13(22)12(9-11)20(23,24)25/h4-5,9H,2-3,6-8,10H2,1H3,(H,26,27).
What are the key properties of 8-chloro-1-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione?
8-chloro-1-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione has a molecular weight of 514.87 g/mol, XLogP of 2.78, 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-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 59395554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).