5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-7-methyl-2,3-dihydroisoindol-1-one

C26H25F3N4O2S — CID 167479072

About 5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-7-methyl-2,3-dihydroisoindol-1-one

5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-7-methyl-2,3-dihydroisoindol-1-one (PubChem CID 167479072) has the molecular formula C26H25F3N4O2S and a molecular weight of 514.57 g/mol. Its IUPAC name is 5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-7-methyl-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-7-methyl-2,3-dihydroisoindol-1-one
• PubChem CID: 167479072
• Molecular Formula: C26H25F3N4O2S
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.17
• IUPAC Name: 5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-7-methyl-2,3-dihydroisoindol-1-one
• SMILES: Cc1cc(-c2ccc(SN3CCC(Nc4ccc(C(F)(F)F)cn4)C(O)C3)cc2)cc2c1C(=O)NC2
• InChI: InChI=1S/C26H25F3N4O2S/c1-15-10-17(11-18-12-31-25(35)24(15)18)16-2-5-20(6-3-16)36-33-9-8-21(22(34)14-33)32-23-7-4-19(13-30-23)26(27,28)29/h2-7,10-11,13,21-22,34H,8-9,12,14H2,1H3,(H,30,32)(H,31,35)
• InChIKey: QBIMRTRIQTUYOJ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 77.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-7-methyl-2,3-dihydroisoindol-1-one?

The IUPAC name of 5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-7-methyl-2,3-dihydroisoindol-1-one (CID 167479072) is 5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-7-methyl-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-7-methyl-2,3-dihydroisoindol-1-one?

The canonical SMILES for 5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-7-methyl-2,3-dihydroisoindol-1-one is Cc1cc(-c2ccc(SN3CCC(Nc4ccc(C(F)(F)F)cn4)C(O)C3)cc2)cc2c1C(=O)NC2.

What is the InChIKey of 5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-7-methyl-2,3-dihydroisoindol-1-one?

The InChIKey is QBIMRTRIQTUYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O2S/c1-15-10-17(11-18-12-31-25(35)24(15)18)16-2-5-20(6-3-16)36-33-9-8-21(22(34)14-33)32-23-7-4-19(13-30-23)26(27,28)29/h2-7,10-11,13,21-22,34H,8-9,12,14H2,1H3,(H,30,32)(H,31,35).

What are the key properties of 5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-7-methyl-2,3-dihydroisoindol-1-one?

5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-7-methyl-2,3-dihydroisoindol-1-one has a molecular weight of 514.57 g/mol, XLogP of 4.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-7-methyl-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 167479072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).