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

C22H22ClF3N6O3 — CID 66813051

IUPAC3-butyl-8-chloro-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]propyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCc2noc(Cc3cccc(C(F)(F)F)c3)n2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C22H22ClF3N6O3/c1-2-3-9-31-18-17(28-20(23)29-18)19(33)32(21(31)34)10-5-8-15-27-16(35-30-15)12-13-6-4-7-14(11-13)22(24,25)26/h4,6-7,11H,2-3,5,8-10,12H2,1H3,(H,28,29)
InChIKeyUBPLRVPPLSJYNR-UHFFFAOYSA-N
MW510.90 g/mol
LogP3.97
Rot. Bonds9

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

3-butyl-8-chloro-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]propyl]-7H-purine-2,6-dione (PubChem CID 66813051) has the molecular formula C22H22ClF3N6O3 and a molecular weight of 510.90 g/mol. Its IUPAC name is 3-butyl-8-chloro-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]propyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-chloro-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]propyl]-7H-purine-2,6-dione
PubChem CID66813051
Molecular FormulaC22H22ClF3N6O3
Molecular Weight510.90 g/mol
Exact Mass510.14
IUPAC Name3-butyl-8-chloro-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]propyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCc2noc(Cc3cccc(C(F)(F)F)c3)n2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C22H22ClF3N6O3/c1-2-3-9-31-18-17(28-20(23)29-18)19(33)32(21(31)34)10-5-8-15-27-16(35-30-15)12-13-6-4-7-14(11-13)22(24,25)26/h4,6-7,11H,2-3,5,8-10,12H2,1H3,(H,28,29)
InChIKeyUBPLRVPPLSJYNR-UHFFFAOYSA-N
XLogP3.97
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.90
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-butyl-8-chloro-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]propyl]-7H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-chloro-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]propyl]-7H-purine-2,6-dione?
The IUPAC name of 3-butyl-8-chloro-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]propyl]-7H-purine-2,6-dione (CID 66813051) is 3-butyl-8-chloro-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]propyl]-7H-purine-2,6-dione.
What is the SMILES notation for 3-butyl-8-chloro-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]propyl]-7H-purine-2,6-dione?
The canonical SMILES for 3-butyl-8-chloro-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]propyl]-7H-purine-2,6-dione is CCCCn1c(=O)n(CCCc2noc(Cc3cccc(C(F)(F)F)c3)n2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 3-butyl-8-chloro-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]propyl]-7H-purine-2,6-dione?
The InChIKey is UBPLRVPPLSJYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N6O3/c1-2-3-9-31-18-17(28-20(23)29-18)19(33)32(21(31)34)10-5-8-15-27-16(35-30-15)12-13-6-4-7-14(11-13)22(24,25)26/h4,6-7,11H,2-3,5,8-10,12H2,1H3,(H,28,29).
What are the key properties of 3-butyl-8-chloro-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]propyl]-7H-purine-2,6-dione?
3-butyl-8-chloro-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]propyl]-7H-purine-2,6-dione has a molecular weight of 510.90 g/mol, XLogP of 3.97, 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-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]propyl]-7H-purine-2,6-dione is sourced from PubChem (CID 66813051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).