7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]-2H-purin-6-one

C23H22F4N4O4 — CID 130446041

IUPAC7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]-2H-purin-6-one
SMILESCN1c2nc(Oc3ccccc3C(F)(F)F)n(Cc3ccc(F)cc3)c2C(=O)N(CCCO)C1O
InChIInChI=1S/C23H22F4N4O4/c1-29-19-18(20(33)30(22(29)34)11-4-12-32)31(13-14-7-9-15(24)10-8-14)21(28-19)35-17-6-3-2-5-16(17)23(25,26)27/h2-3,5-10,22,32,34H,4,11-13H2,1H3
InChIKeyHOHGGWAOZVOUHS-UHFFFAOYSA-N
MW494.45 g/mol
LogP3.43
Rot. Bonds7

About 7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]-2H-purin-6-one

7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]-2H-purin-6-one (PubChem CID 130446041) has the molecular formula C23H22F4N4O4 and a molecular weight of 494.45 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]-2H-purin-6-one.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]-2H-purin-6-one
PubChem CID130446041
Molecular FormulaC23H22F4N4O4
Molecular Weight494.45 g/mol
Exact Mass494.16
IUPAC Name7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]-2H-purin-6-one
SMILESCN1c2nc(Oc3ccccc3C(F)(F)F)n(Cc3ccc(F)cc3)c2C(=O)N(CCCO)C1O
InChIInChI=1S/C23H22F4N4O4/c1-29-19-18(20(33)30(22(29)34)11-4-12-32)31(13-14-7-9-15(24)10-8-14)21(28-19)35-17-6-3-2-5-16(17)23(25,26)27/h2-3,5-10,22,32,34H,4,11-13H2,1H3
InChIKeyHOHGGWAOZVOUHS-UHFFFAOYSA-N
XLogP3.43
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]-2H-purin-6-one?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]-2H-purin-6-one (CID 130446041) is 7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]-2H-purin-6-one.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]-2H-purin-6-one?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]-2H-purin-6-one is CN1c2nc(Oc3ccccc3C(F)(F)F)n(Cc3ccc(F)cc3)c2C(=O)N(CCCO)C1O.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]-2H-purin-6-one?
The InChIKey is HOHGGWAOZVOUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O4/c1-29-19-18(20(33)30(22(29)34)11-4-12-32)31(13-14-7-9-15(24)10-8-14)21(28-19)35-17-6-3-2-5-16(17)23(25,26)27/h2-3,5-10,22,32,34H,4,11-13H2,1H3.
What are the key properties of 7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]-2H-purin-6-one?
7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]-2H-purin-6-one has a molecular weight of 494.45 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]-2H-purin-6-one is sourced from PubChem (CID 130446041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).