3-[(2-chlorophenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C23H20ClF3N6O3S — CID 135417842

About 3-[(2-chlorophenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

3-[(2-chlorophenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135417842) has the molecular formula C23H20ClF3N6O3S and a molecular weight of 552.97 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[(2-chlorophenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 135417842
• Molecular Formula: C23H20ClF3N6O3S
• Molecular Weight: 552.97 g/mol
• Exact Mass: 552.10
• IUPAC Name: 3-[(2-chlorophenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: O=c1[nH]c(C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nc2c1nnn2Cc1ccccc1Cl
• InChI: InChI=1S/C23H20ClF3N6O3S/c24-18-7-2-1-4-15(18)13-33-21-19(30-31-33)22(34)29-20(28-21)14-8-10-32(11-9-14)37(35,36)17-6-3-5-16(12-17)23(25,26)27/h1-7,12,14H,8-11,13H2,(H,28,29,34)
• InChIKey: VRQQKNHKAXYONY-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.97
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 3-[(2-chlorophenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135417842) is 3-[(2-chlorophenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 3-[(2-chlorophenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nc2c1nnn2Cc1ccccc1Cl.

What is the InChIKey of 3-[(2-chlorophenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is VRQQKNHKAXYONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N6O3S/c24-18-7-2-1-4-15(18)13-33-21-19(30-31-33)22(34)29-20(28-21)14-8-10-32(11-9-14)37(35,36)17-6-3-5-16(12-17)23(25,26)27/h1-7,12,14H,8-11,13H2,(H,28,29,34).

What are the key properties of 3-[(2-chlorophenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

3-[(2-chlorophenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 552.97 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chlorophenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135417842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).