6-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one

C18H20F3N5O4S — CID 122269029

About 6-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one

6-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one (PubChem CID 122269029) has the molecular formula C18H20F3N5O4S and a molecular weight of 459.45 g/mol. Its IUPAC name is 6-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
• PubChem CID: 122269029
• Molecular Formula: C18H20F3N5O4S
• Molecular Weight: 459.45 g/mol
• Exact Mass: 459.12
• IUPAC Name: 6-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
• SMILES: Cn1c(C(F)(F)F)nn(C2CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1=O
• InChI: InChI=1S/C18H20F3N5O4S/c1-24-16(18(19,20)21)23-26(17(24)28)12-6-8-25(9-7-12)31(29,30)13-3-4-14-11(10-13)2-5-15(27)22-14/h3-4,10,12H,2,5-9H2,1H3,(H,22,27)
• InChIKey: IABDAOWHHHWISR-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 106.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.45
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?

The IUPAC name of 6-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one (CID 122269029) is 6-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one.

What is the SMILES notation for 6-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?

The canonical SMILES for 6-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one is Cn1c(C(F)(F)F)nn(C2CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1=O.

What is the InChIKey of 6-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?

The InChIKey is IABDAOWHHHWISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O4S/c1-24-16(18(19,20)21)23-26(17(24)28)12-6-8-25(9-7-12)31(29,30)13-3-4-14-11(10-13)2-5-15(27)22-14/h3-4,10,12H,2,5-9H2,1H3,(H,22,27).

What are the key properties of 6-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?

6-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 459.45 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 122269029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).