3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]propanamide

C23H27F3N6OS — CID 16561770

IUPAC3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]propanamide
SMILESCSc1nc2nc(C)c(CCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c(C)n2n1
InChIInChI=1S/C23H27F3N6OS/c1-14-17(15(2)32-21(27-14)29-22(30-32)34-3)8-10-20(33)28-18-13-16(23(24,25)26)7-9-19(18)31-11-5-4-6-12-31/h7,9,13H,4-6,8,10-12H2,1-3H3,(H,28,33)
InChIKeyCYSOSEMMRLLABJ-UHFFFAOYSA-N
MW492.57 g/mol
LogP5.04
Rot. Bonds6

About 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]propanamide

3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]propanamide (PubChem CID 16561770) has the molecular formula C23H27F3N6OS and a molecular weight of 492.57 g/mol. Its IUPAC name is 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]propanamide
PubChem CID16561770
Molecular FormulaC23H27F3N6OS
Molecular Weight492.57 g/mol
Exact Mass492.19
IUPAC Name3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]propanamide
SMILESCSc1nc2nc(C)c(CCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c(C)n2n1
InChIInChI=1S/C23H27F3N6OS/c1-14-17(15(2)32-21(27-14)29-22(30-32)34-3)8-10-20(33)28-18-13-16(23(24,25)26)7-9-19(18)31-11-5-4-6-12-31/h7,9,13H,4-6,8,10-12H2,1-3H3,(H,28,33)
InChIKeyCYSOSEMMRLLABJ-UHFFFAOYSA-N
XLogP5.04
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]propanamide (CID 16561770) is 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]propanamide is CSc1nc2nc(C)c(CCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c(C)n2n1.
What is the InChIKey of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]propanamide?
The InChIKey is CYSOSEMMRLLABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6OS/c1-14-17(15(2)32-21(27-14)29-22(30-32)34-3)8-10-20(33)28-18-13-16(23(24,25)26)7-9-19(18)31-11-5-4-6-12-31/h7,9,13H,4-6,8,10-12H2,1-3H3,(H,28,33).
What are the key properties of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]propanamide?
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]propanamide has a molecular weight of 492.57 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 16561770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).