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

C23H20ClF3N6O3S — CID 135417727

IUPAC3-[(3-chlorophenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc2c1nnn2Cc1cccc(Cl)c1
InChIInChI=1S/C23H20ClF3N6O3S/c24-17-3-1-2-14(12-17)13-33-21-19(30-31-33)22(34)29-20(28-21)15-8-10-32(11-9-15)37(35,36)18-6-4-16(5-7-18)23(25,26)27/h1-7,12,15H,8-11,13H2,(H,28,29,34)
InChIKeyPLRNQBSNRJXRAT-UHFFFAOYSA-N
MW552.97 g/mol
LogP3.80
Rot. Bonds5

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

3-[(3-chlorophenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135417727) has the molecular formula C23H20ClF3N6O3S and a molecular weight of 552.97 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135417727
Molecular FormulaC23H20ClF3N6O3S
Molecular Weight552.97 g/mol
Exact Mass552.10
IUPAC Name3-[(3-chlorophenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc2c1nnn2Cc1cccc(Cl)c1
InChIInChI=1S/C23H20ClF3N6O3S/c24-17-3-1-2-14(12-17)13-33-21-19(30-31-33)22(34)29-20(28-21)15-8-10-32(11-9-15)37(35,36)18-6-4-16(5-7-18)23(25,26)27/h1-7,12,15H,8-11,13H2,(H,28,29,34)
InChIKeyPLRNQBSNRJXRAT-UHFFFAOYSA-N
XLogP3.80
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.97
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4-tert-butylphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417784
3-benzyl-5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470105
3-[(2-chlorophenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417842
3-[(4-tert-butylphenyl)methyl]-5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477569
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135450625
4-[4-(3-benzyl-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl)piperidin-1-yl]sulfonyl-N-cycloheptylbenzenesulfonamide
CID 135417909
3-benzyl-5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136911456
5-[1-(3-chlorobenzoyl)piperidin-4-yl]-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477501
2-[(3S)-3-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzonitrile
CID 136811063
N-cyclohexyl-4-[4-[3-[(2,6-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzenesulfonamide
CID 135417854
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(naphthalen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584592
N-cycloheptyl-4-[4-[3-[(2,4-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzenesulfonamide
CID 135417884

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135417727) is 3-[(3-chlorophenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc2c1nnn2Cc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is PLRNQBSNRJXRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N6O3S/c24-17-3-1-2-14(12-17)13-33-21-19(30-31-33)22(34)29-20(28-21)15-8-10-32(11-9-15)37(35,36)18-6-4-16(5-7-18)23(25,26)27/h1-7,12,15H,8-11,13H2,(H,28,29,34).
What are the key properties of 3-[(3-chlorophenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(3-chlorophenyl)methyl]-5-[1-[4-(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-[(3-chlorophenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135417727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).