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

C22H21ClF4N6O3 — CID 59395623

IUPAC3-butyl-8-chloro-1-[4-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCCc2noc(-c3ccc(C(F)(F)F)cc3F)n2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C22H21ClF4N6O3/c1-2-3-9-32-17-16(29-20(23)30-17)19(34)33(21(32)35)10-5-4-6-15-28-18(36-31-15)13-8-7-12(11-14(13)24)22(25,26)27/h7-8,11H,2-6,9-10H2,1H3,(H,29,30)
InChIKeyQKXYQPIPTKSYPL-UHFFFAOYSA-N
MW528.89 g/mol
LogP4.57
Rot. Bonds9

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

3-butyl-8-chloro-1-[4-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione (PubChem CID 59395623) has the molecular formula C22H21ClF4N6O3 and a molecular weight of 528.89 g/mol. Its IUPAC name is 3-butyl-8-chloro-1-[4-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-chloro-1-[4-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione
PubChem CID59395623
Molecular FormulaC22H21ClF4N6O3
Molecular Weight528.89 g/mol
Exact Mass528.13
IUPAC Name3-butyl-8-chloro-1-[4-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCCc2noc(-c3ccc(C(F)(F)F)cc3F)n2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C22H21ClF4N6O3/c1-2-3-9-32-17-16(29-20(23)30-17)19(34)33(21(32)35)10-5-4-6-15-28-18(36-31-15)13-8-7-12(11-14(13)24)22(25,26)27/h7-8,11H,2-6,9-10H2,1H3,(H,29,30)
InChIKeyQKXYQPIPTKSYPL-UHFFFAOYSA-N
XLogP4.57
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.89
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-chloro-1-[4-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione?
The IUPAC name of 3-butyl-8-chloro-1-[4-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione (CID 59395623) is 3-butyl-8-chloro-1-[4-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione.
What is the SMILES notation for 3-butyl-8-chloro-1-[4-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione?
The canonical SMILES for 3-butyl-8-chloro-1-[4-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione is CCCCn1c(=O)n(CCCCc2noc(-c3ccc(C(F)(F)F)cc3F)n2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 3-butyl-8-chloro-1-[4-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione?
The InChIKey is QKXYQPIPTKSYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF4N6O3/c1-2-3-9-32-17-16(29-20(23)30-17)19(34)33(21(32)35)10-5-4-6-15-28-18(36-31-15)13-8-7-12(11-14(13)24)22(25,26)27/h7-8,11H,2-6,9-10H2,1H3,(H,29,30).
What are the key properties of 3-butyl-8-chloro-1-[4-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione?
3-butyl-8-chloro-1-[4-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione has a molecular weight of 528.89 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-chloro-1-[4-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione is sourced from PubChem (CID 59395623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).