1-[4-[2-(1-methylimidazol-2-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol

C26H25F3N6OS — CID 167479082

About 1-[4-[2-(1-methylimidazol-2-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol

1-[4-[2-(1-methylimidazol-2-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol (PubChem CID 167479082) has the molecular formula C26H25F3N6OS and a molecular weight of 526.59 g/mol. Its IUPAC name is 1-[4-[2-(1-methylimidazol-2-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol.

Molecular Properties

• Compound Name: 1-[4-[2-(1-methylimidazol-2-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
• PubChem CID: 167479082
• Molecular Formula: C26H25F3N6OS
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.18
• IUPAC Name: 1-[4-[2-(1-methylimidazol-2-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
• SMILES: Cn1ccnc1-c1cc(-c2ccc(SN3CCC(Nc4ccc(C(F)(F)F)cn4)C(O)C3)cc2)ccn1
• InChI: InChI=1S/C26H25F3N6OS/c1-34-13-11-31-25(34)22-14-18(8-10-30-22)17-2-5-20(6-3-17)37-35-12-9-21(23(36)16-35)33-24-7-4-19(15-32-24)26(27,28)29/h2-8,10-11,13-15,21,23,36H,9,12,16H2,1H3,(H,32,33)
• InChIKey: FESFUHPQRVHACZ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 79.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1-methylimidazol-2-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?

The IUPAC name of 1-[4-[2-(1-methylimidazol-2-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol (CID 167479082) is 1-[4-[2-(1-methylimidazol-2-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol.

What is the SMILES notation for 1-[4-[2-(1-methylimidazol-2-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?

The canonical SMILES for 1-[4-[2-(1-methylimidazol-2-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol is Cn1ccnc1-c1cc(-c2ccc(SN3CCC(Nc4ccc(C(F)(F)F)cn4)C(O)C3)cc2)ccn1.

What is the InChIKey of 1-[4-[2-(1-methylimidazol-2-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?

The InChIKey is FESFUHPQRVHACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6OS/c1-34-13-11-31-25(34)22-14-18(8-10-30-22)17-2-5-20(6-3-17)37-35-12-9-21(23(36)16-35)33-24-7-4-19(15-32-24)26(27,28)29/h2-8,10-11,13-15,21,23,36H,9,12,16H2,1H3,(H,32,33).

What are the key properties of 1-[4-[2-(1-methylimidazol-2-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?

1-[4-[2-(1-methylimidazol-2-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol has a molecular weight of 526.59 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(1-methylimidazol-2-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol is sourced from PubChem (CID 167479082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).