8-cyclohexyl-1-propyl-2-[[3-(trifluoromethyl)phenyl]methoxy]-7H-purin-6-one

C22H25F3N4O2 — CID 67196355

IUPAC8-cyclohexyl-1-propyl-2-[[3-(trifluoromethyl)phenyl]methoxy]-7H-purin-6-one
SMILESCCCn1c(OCc2cccc(C(F)(F)F)c2)nc2nc(C3CCCCC3)[nH]c2c1=O
InChIInChI=1S/C22H25F3N4O2/c1-2-11-29-20(30)17-19(27-18(26-17)15-8-4-3-5-9-15)28-21(29)31-13-14-7-6-10-16(12-14)22(23,24)25/h6-7,10,12,15H,2-5,8-9,11,13H2,1H3,(H,26,27)
InChIKeyQWCWFYFDGQKFMY-UHFFFAOYSA-N
MW434.46 g/mol
LogP5.18
Rot. Bonds6

About 8-cyclohexyl-1-propyl-2-[[3-(trifluoromethyl)phenyl]methoxy]-7H-purin-6-one

8-cyclohexyl-1-propyl-2-[[3-(trifluoromethyl)phenyl]methoxy]-7H-purin-6-one (PubChem CID 67196355) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 8-cyclohexyl-1-propyl-2-[[3-(trifluoromethyl)phenyl]methoxy]-7H-purin-6-one.

Molecular Properties

Compound Name8-cyclohexyl-1-propyl-2-[[3-(trifluoromethyl)phenyl]methoxy]-7H-purin-6-one
PubChem CID67196355
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name8-cyclohexyl-1-propyl-2-[[3-(trifluoromethyl)phenyl]methoxy]-7H-purin-6-one
SMILESCCCn1c(OCc2cccc(C(F)(F)F)c2)nc2nc(C3CCCCC3)[nH]c2c1=O
InChIInChI=1S/C22H25F3N4O2/c1-2-11-29-20(30)17-19(27-18(26-17)15-8-4-3-5-9-15)28-21(29)31-13-14-7-6-10-16(12-14)22(23,24)25/h6-7,10,12,15H,2-5,8-9,11,13H2,1H3,(H,26,27)
InChIKeyQWCWFYFDGQKFMY-UHFFFAOYSA-N
XLogP5.18
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Piprinhydrinate
CID 71640
8-[(3-Trifluoromethyl)benzyloxy]caffeine
CID 46232854
8-Cyclopentyl-2-(3,4-difluoro-phenoxy)-1-propyl-1,7-dihydro-purin-6-one
CID 52912216
8-cyclopentyl-1-propyl-2-[3-(trifluoromethyl)phenoxy]-7H-purin-6-one
CID 70655981
8-(4-Benzyloxymethyl-cyclohexyl)-1,3-dipropyl-3,7-dihydropurine-2,6-dione
CID 11995348
trans-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-cyclohexyl]-carbamic acid benzyl ester
CID 11995351
8-cyclopentyl-1-propyl-2-[3-(trifluoromethyl)phenyl]-7H-purin-6-one
CID 137642069
Purin-6(3H)-one, 8-chloro-1,3-dimethyl-2-(diphenyl(1-methyl-4-piperidyl)methoxy)-
CID 3057203
8-Bromo-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione--4-(diphenylmethoxy)-1-methylpiperidine (1/1)
CID 3064301
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(4-(diphenylmethoxy)-1-piperidinyl)ethyl)-1-methyl-3-(2-methylpropyl)-, dihydrochloride
CID 24844105
8-[2-(Diphenylmethoxy)-N-methylethylamino]-1,3-dimethylxanthine
CID 95560761
[5-methyl-2-[(3S)-piperidin-3-yl]-1H-imidazol-4-yl]-[(2R)-2-phenylmorpholin-4-yl]methanone
CID 177664826

Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-1-propyl-2-[[3-(trifluoromethyl)phenyl]methoxy]-7H-purin-6-one?
The IUPAC name of 8-cyclohexyl-1-propyl-2-[[3-(trifluoromethyl)phenyl]methoxy]-7H-purin-6-one (CID 67196355) is 8-cyclohexyl-1-propyl-2-[[3-(trifluoromethyl)phenyl]methoxy]-7H-purin-6-one.
What is the SMILES notation for 8-cyclohexyl-1-propyl-2-[[3-(trifluoromethyl)phenyl]methoxy]-7H-purin-6-one?
The canonical SMILES for 8-cyclohexyl-1-propyl-2-[[3-(trifluoromethyl)phenyl]methoxy]-7H-purin-6-one is CCCn1c(OCc2cccc(C(F)(F)F)c2)nc2nc(C3CCCCC3)[nH]c2c1=O.
What is the InChIKey of 8-cyclohexyl-1-propyl-2-[[3-(trifluoromethyl)phenyl]methoxy]-7H-purin-6-one?
The InChIKey is QWCWFYFDGQKFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-2-11-29-20(30)17-19(27-18(26-17)15-8-4-3-5-9-15)28-21(29)31-13-14-7-6-10-16(12-14)22(23,24)25/h6-7,10,12,15H,2-5,8-9,11,13H2,1H3,(H,26,27).
What are the key properties of 8-cyclohexyl-1-propyl-2-[[3-(trifluoromethyl)phenyl]methoxy]-7H-purin-6-one?
8-cyclohexyl-1-propyl-2-[[3-(trifluoromethyl)phenyl]methoxy]-7H-purin-6-one has a molecular weight of 434.46 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexyl-1-propyl-2-[[3-(trifluoromethyl)phenyl]methoxy]-7H-purin-6-one is sourced from PubChem (CID 67196355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).