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

C27H29F3N6O3S — CID 135417784

IUPAC3-[(4-tert-butylphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCC(C)(C)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5cccc(C(F)(F)F)c5)CC4)nc32)cc1
InChIInChI=1S/C27H29F3N6O3S/c1-26(2,3)19-9-7-17(8-10-19)16-36-24-22(33-34-36)25(37)32-23(31-24)18-11-13-35(14-12-18)40(38,39)21-6-4-5-20(15-21)27(28,29)30/h4-10,15,18H,11-14,16H2,1-3H3,(H,31,32,37)
InChIKeyJHJGZYKWJHFNDF-UHFFFAOYSA-N
MW574.63 g/mol
LogP4.45
Rot. Bonds5

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

3-[(4-tert-butylphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135417784) has the molecular formula C27H29F3N6O3S and a molecular weight of 574.63 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135417784
Molecular FormulaC27H29F3N6O3S
Molecular Weight574.63 g/mol
Exact Mass574.20
IUPAC Name3-[(4-tert-butylphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCC(C)(C)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5cccc(C(F)(F)F)c5)CC4)nc32)cc1
InChIInChI=1S/C27H29F3N6O3S/c1-26(2,3)19-9-7-17(8-10-19)16-36-24-22(33-34-36)25(37)32-23(31-24)18-11-13-35(14-12-18)40(38,39)21-6-4-5-20(15-21)27(28,29)30/h4-10,15,18H,11-14,16H2,1-3H3,(H,31,32,37)
InChIKeyJHJGZYKWJHFNDF-UHFFFAOYSA-N
XLogP4.45
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
3-[(3-chlorophenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417727
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135450625
3-benzyl-5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470105
3-[(4-methylphenyl)methyl]-5-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417768
3-[(4-tert-butylphenyl)methyl]-5-(1-ethylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477701
3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135399029
3-[(4-tert-butylphenyl)methyl]-5-(1-propylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135515904
3-[(4-tert-butylphenyl)methyl]-5-[(3R)-1-propylsulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135887348
3-[(4-tert-butylphenyl)methyl]-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417805
N-[4-[4-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 135417769

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135417784) is 3-[(4-tert-butylphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is CC(C)(C)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5cccc(C(F)(F)F)c5)CC4)nc32)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is JHJGZYKWJHFNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O3S/c1-26(2,3)19-9-7-17(8-10-19)16-36-24-22(33-34-36)25(37)32-23(31-24)18-11-13-35(14-12-18)40(38,39)21-6-4-5-20(15-21)27(28,29)30/h4-10,15,18H,11-14,16H2,1-3H3,(H,31,32,37).
What are the key properties of 3-[(4-tert-butylphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(4-tert-butylphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 574.63 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135417784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).