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

C24H22ClFN6O2 — CID 135546721

IUPAC3-[(4-chlorophenyl)methyl]-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cc1ccc(F)cc1)N1CCC(c2nc3c(nnn3Cc3ccc(Cl)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C24H22ClFN6O2/c25-18-5-1-16(2-6-18)14-32-23-21(29-30-32)24(34)28-22(27-23)17-9-11-31(12-10-17)20(33)13-15-3-7-19(26)8-4-15/h1-8,17H,9-14H2,(H,27,28,34)
InChIKeyWVHIEKFWXHLROF-UHFFFAOYSA-N
MW480.93 g/mol
LogP3.30
Rot. Bonds5

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

3-[(4-chlorophenyl)methyl]-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135546721) has the molecular formula C24H22ClFN6O2 and a molecular weight of 480.93 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135546721
Molecular FormulaC24H22ClFN6O2
Molecular Weight480.93 g/mol
Exact Mass480.15
IUPAC Name3-[(4-chlorophenyl)methyl]-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cc1ccc(F)cc1)N1CCC(c2nc3c(nnn3Cc3ccc(Cl)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C24H22ClFN6O2/c25-18-5-1-16(2-6-18)14-32-23-21(29-30-32)24(34)28-22(27-23)17-9-11-31(12-10-17)20(33)13-15-3-7-19(26)8-4-15/h1-8,17H,9-14H2,(H,27,28,34)
InChIKeyWVHIEKFWXHLROF-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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135546721) is 3-[(4-chlorophenyl)methyl]-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=C(Cc1ccc(F)cc1)N1CCC(c2nc3c(nnn3Cc3ccc(Cl)cc3)c(=O)[nH]2)CC1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is WVHIEKFWXHLROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O2/c25-18-5-1-16(2-6-18)14-32-23-21(29-30-32)24(34)28-22(27-23)17-9-11-31(12-10-17)20(33)13-15-3-7-19(26)8-4-15/h1-8,17H,9-14H2,(H,27,28,34).
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(4-chlorophenyl)methyl]-5-[1-[2-(4-fluorophenyl)acetyl]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-[(4-chlorophenyl)methyl]-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135546721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).