7-[(4-chlorophenyl)methyl]-8-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

C24H21Cl2F3N4O4 — CID 90402969

IUPAC7-[(4-chlorophenyl)methyl]-8-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Cc1cc(Cl)cc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H21Cl2F3N4O4/c1-31-21-20(22(35)32(23(31)36)7-2-8-34)33(13-14-3-5-16(25)6-4-14)19(30-21)11-15-9-17(26)12-18(10-15)37-24(27,28)29/h3-6,9-10,12,34H,2,7-8,11,13H2,1H3
InChIKeyUOFHSPDQJHCGGK-UHFFFAOYSA-N
MW557.36 g/mol
LogP4.12
Rot. Bonds8

About 7-[(4-chlorophenyl)methyl]-8-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (PubChem CID 90402969) has the molecular formula C24H21Cl2F3N4O4 and a molecular weight of 557.36 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
PubChem CID90402969
Molecular FormulaC24H21Cl2F3N4O4
Molecular Weight557.36 g/mol
Exact Mass556.09
IUPAC Name7-[(4-chlorophenyl)methyl]-8-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Cc1cc(Cl)cc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H21Cl2F3N4O4/c1-31-21-20(22(35)32(23(31)36)7-2-8-34)33(13-14-3-5-16(25)6-4-14)19(30-21)11-15-9-17(26)12-18(10-15)37-24(27,28)29/h3-6,9-10,12,34H,2,7-8,11,13H2,1H3
InChIKeyUOFHSPDQJHCGGK-UHFFFAOYSA-N
XLogP4.12
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.36
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (CID 90402969) is 7-[(4-chlorophenyl)methyl]-8-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(Cc1cc(Cl)cc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The InChIKey is UOFHSPDQJHCGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F3N4O4/c1-31-21-20(22(35)32(23(31)36)7-2-8-34)33(13-14-3-5-16(25)6-4-14)19(30-21)11-15-9-17(26)12-18(10-15)37-24(27,28)29/h3-6,9-10,12,34H,2,7-8,11,13H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 557.36 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 90402969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).