3-benzyl-5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C22H21FN6O3S — CID 136911456

IUPAC3-benzyl-5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c([C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C22H21FN6O3S/c23-17-8-10-18(11-9-17)33(31,32)28-12-4-7-16(14-28)20-24-21-19(22(30)25-20)26-27-29(21)13-15-5-2-1-3-6-15/h1-3,5-6,8-11,16H,4,7,12-14H2,(H,24,25,30)/t16-/m1/s1
InChIKeyVWHBBYLHMDDKQP-MRXNPFEDSA-N
MW468.51 g/mol
LogP2.27
Rot. Bonds5

About 3-benzyl-5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

3-benzyl-5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 136911456) has the molecular formula C22H21FN6O3S and a molecular weight of 468.51 g/mol. Its IUPAC name is 3-benzyl-5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID136911456
Molecular FormulaC22H21FN6O3S
Molecular Weight468.51 g/mol
Exact Mass468.14
IUPAC Name3-benzyl-5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c([C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C22H21FN6O3S/c23-17-8-10-18(11-9-17)33(31,32)28-12-4-7-16(14-28)20-24-21-19(22(30)25-20)26-27-29(21)13-15-5-2-1-3-6-15/h1-3,5-6,8-11,16H,4,7,12-14H2,(H,24,25,30)/t16-/m1/s1
InChIKeyVWHBBYLHMDDKQP-MRXNPFEDSA-N
XLogP2.27
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzyl-5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470105
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(naphthalen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584592
3-benzyl-5-[(3S)-1-(3-nitrophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135887427
3-benzyl-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135959209
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135399300
3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477694
2-[(3S)-3-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzonitrile
CID 136811063
4-[4-(3-benzyl-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl)piperidin-1-yl]sulfonyl-N-cycloheptylbenzenesulfonamide
CID 135417909
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135450625
3-benzyl-5-[1-(3-fluorobenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477742
3-[(4-tert-butylphenyl)methyl]-5-(1-ethylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477701
5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584562

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 136911456) is 3-benzyl-5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c([C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)nc2c1nnn2Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is VWHBBYLHMDDKQP-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21FN6O3S/c23-17-8-10-18(11-9-17)33(31,32)28-12-4-7-16(14-28)20-24-21-19(22(30)25-20)26-27-29(21)13-15-5-2-1-3-6-15/h1-3,5-6,8-11,16H,4,7,12-14H2,(H,24,25,30)/t16-/m1/s1.
What are the key properties of 3-benzyl-5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-benzyl-5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 468.51 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136911456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).