3-[(3,5-difluorophenyl)methyl]-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C23H19F3N6O2 — CID 135584581

IUPAC3-[(3,5-difluorophenyl)methyl]-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(c1ccccc1F)N1CCC(c2nc3c(nnn3Cc3cc(F)cc(F)c3)c(=O)[nH]2)CC1
InChIInChI=1S/C23H19F3N6O2/c24-15-9-13(10-16(25)11-15)12-32-21-19(29-30-32)22(33)28-20(27-21)14-5-7-31(8-6-14)23(34)17-3-1-2-4-18(17)26/h1-4,9-11,14H,5-8,12H2,(H,27,28,33)
InChIKeyTVGQYZDJJHDCFZ-UHFFFAOYSA-N
MW468.44 g/mol
LogP3.00
Rot. Bonds4

About 3-[(3,5-difluorophenyl)methyl]-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

3-[(3,5-difluorophenyl)methyl]-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135584581) has the molecular formula C23H19F3N6O2 and a molecular weight of 468.44 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methyl]-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methyl]-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135584581
Molecular FormulaC23H19F3N6O2
Molecular Weight468.44 g/mol
Exact Mass468.15
IUPAC Name3-[(3,5-difluorophenyl)methyl]-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(c1ccccc1F)N1CCC(c2nc3c(nnn3Cc3cc(F)cc(F)c3)c(=O)[nH]2)CC1
InChIInChI=1S/C23H19F3N6O2/c24-15-9-13(10-16(25)11-15)12-32-21-19(29-30-32)22(33)28-20(27-21)14-5-7-31(8-6-14)23(34)17-3-1-2-4-18(17)26/h1-4,9-11,14H,5-8,12H2,(H,27,28,33)
InChIKeyTVGQYZDJJHDCFZ-UHFFFAOYSA-N
XLogP3.00
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135450414
3-benzyl-5-[1-(3-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470113
5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417817
3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470114
3-[(4-tert-butylphenyl)methyl]-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417805
5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584773
5-[1-(3-chlorobenzoyl)piperidin-4-yl]-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477501
3-[(4-fluorophenyl)methyl]-5-[1-(2-phenylbutanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584684
5-[1-(1-cyclohexylethenyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 143498254
5-[1-(4-ethoxybenzoyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584626
5-(1-benzoylpiperidin-4-yl)-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135546719
3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417870

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methyl]-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(3,5-difluorophenyl)methyl]-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135584581) is 3-[(3,5-difluorophenyl)methyl]-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methyl]-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(3,5-difluorophenyl)methyl]-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=C(c1ccccc1F)N1CCC(c2nc3c(nnn3Cc3cc(F)cc(F)c3)c(=O)[nH]2)CC1.
What is the InChIKey of 3-[(3,5-difluorophenyl)methyl]-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is TVGQYZDJJHDCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O2/c24-15-9-13(10-16(25)11-15)12-32-21-19(29-30-32)22(33)28-20(27-21)14-5-7-31(8-6-14)23(34)17-3-1-2-4-18(17)26/h1-4,9-11,14H,5-8,12H2,(H,27,28,33).
What are the key properties of 3-[(3,5-difluorophenyl)methyl]-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(3,5-difluorophenyl)methyl]-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 468.44 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)methyl]-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135584581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).