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

C24H22ClFN6O2 — CID 135481308

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cc1ccccc1)N1CCC(c2nc3c(nnn3Cc3c(F)cccc3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C24H22ClFN6O2/c25-18-7-4-8-19(26)17(18)14-32-23-21(29-30-32)24(34)28-22(27-23)16-9-11-31(12-10-16)20(33)13-15-5-2-1-3-6-15/h1-8,16H,9-14H2,(H,27,28,34)
InChIKeyLULKNFODJWEQFD-UHFFFAOYSA-N
MW480.93 g/mol
LogP3.30
Rot. Bonds5

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

3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135481308) has the molecular formula C24H22ClFN6O2 and a molecular weight of 480.93 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135481308
Molecular FormulaC24H22ClFN6O2
Molecular Weight480.93 g/mol
Exact Mass480.15
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cc1ccccc1)N1CCC(c2nc3c(nnn3Cc3c(F)cccc3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C24H22ClFN6O2/c25-18-7-4-8-19(26)17(18)14-32-23-21(29-30-32)24(34)28-22(27-23)16-9-11-31(12-10-16)20(33)13-15-5-2-1-3-6-15/h1-8,16H,9-14H2,(H,27,28,34)
InChIKeyLULKNFODJWEQFD-UHFFFAOYSA-N
XLogP3.30
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135473551
5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135418152
3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135481296
N-[4-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 135418164
5-(1-benzoylpiperidin-4-yl)-3-[(2-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135473414
3-benzyl-5-[1-(3-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470113
5-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135418151
3-[(2-chlorophenyl)methyl]-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135439097
5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135450414
3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417870
3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470114
3-[(2,6-dichlorophenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417874

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135481308) is 3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=C(Cc1ccccc1)N1CCC(c2nc3c(nnn3Cc3c(F)cccc3Cl)c(=O)[nH]2)CC1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is LULKNFODJWEQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O2/c25-18-7-4-8-19(26)17(18)14-32-23-21(29-30-32)24(34)28-22(27-23)16-9-11-31(12-10-16)20(33)13-15-5-2-1-3-6-15/h1-8,16H,9-14H2,(H,27,28,34).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 480.93 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135481308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).