3-[8-chloro-1-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide

C24H24ClF3N6O2S — CID 137486428

About 3-[8-chloro-1-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide

3-[8-chloro-1-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide (PubChem CID 137486428) has the molecular formula C24H24ClF3N6O2S and a molecular weight of 553.01 g/mol. Its IUPAC name is 3-[8-chloro-1-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide.

Molecular Properties

• Compound Name: 3-[8-chloro-1-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide
• PubChem CID: 137486428
• Molecular Formula: C24H24ClF3N6O2S
• Molecular Weight: 553.01 g/mol
• Exact Mass: 552.13
• IUPAC Name: 3-[8-chloro-1-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide
• SMILES: O=S1(=O)CC(N2Cc3cc(Cl)ccc3-n3c(nnc3C3CCN(c4cccc(C(F)(F)F)n4)CC3)C2)C1
• InChI: InChI=1S/C24H24ClF3N6O2S/c25-17-4-5-19-16(10-17)11-33(18-13-37(35,36)14-18)12-22-30-31-23(34(19)22)15-6-8-32(9-7-15)21-3-1-2-20(29-21)24(26,27)28/h1-5,10,15,18H,6-9,11-14H2
• InChIKey: SQQDDLNEFJCUBY-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 84.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.01
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[8-chloro-1-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide?

The IUPAC name of 3-[8-chloro-1-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide (CID 137486428) is 3-[8-chloro-1-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide.

What is the SMILES notation for 3-[8-chloro-1-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide?

The canonical SMILES for 3-[8-chloro-1-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide is O=S1(=O)CC(N2Cc3cc(Cl)ccc3-n3c(nnc3C3CCN(c4cccc(C(F)(F)F)n4)CC3)C2)C1.

What is the InChIKey of 3-[8-chloro-1-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide?

The InChIKey is SQQDDLNEFJCUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N6O2S/c25-17-4-5-19-16(10-17)11-33(18-13-37(35,36)14-18)12-22-30-31-23(34(19)22)15-6-8-32(9-7-15)21-3-1-2-20(29-21)24(26,27)28/h1-5,10,15,18H,6-9,11-14H2.

What are the key properties of 3-[8-chloro-1-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide?

3-[8-chloro-1-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide has a molecular weight of 553.01 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-chloro-1-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide is sourced from PubChem (CID 137486428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).