[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]piperidine-1-carboxylate

C25H20F3N5O4S — CID 58674921

About [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]piperidine-1-carboxylate

[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]piperidine-1-carboxylate (PubChem CID 58674921) has the molecular formula C25H20F3N5O4S and a molecular weight of 543.53 g/mol. Its IUPAC name is [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]piperidine-1-carboxylate
• PubChem CID: 58674921
• Molecular Formula: C25H20F3N5O4S
• Molecular Weight: 543.53 g/mol
• Exact Mass: 543.12
• IUPAC Name: [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]piperidine-1-carboxylate
• SMILES: O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCC(Sc2nnc(-c3ccncc3)o2)CC1
• InChI: InChI=1S/C25H20F3N5O4S/c26-25(27,28)17-1-6-21(30-15-17)35-18-2-4-19(5-3-18)36-24(34)33-13-9-20(10-14-33)38-23-32-31-22(37-23)16-7-11-29-12-8-16/h1-8,11-12,15,20H,9-10,13-14H2
• InChIKey: HQXNXFGCSWUMAT-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 103.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]piperidine-1-carboxylate?

The IUPAC name of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]piperidine-1-carboxylate (CID 58674921) is [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]piperidine-1-carboxylate.

What is the SMILES notation for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]piperidine-1-carboxylate?

The canonical SMILES for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]piperidine-1-carboxylate is O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCC(Sc2nnc(-c3ccncc3)o2)CC1.

What is the InChIKey of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]piperidine-1-carboxylate?

The InChIKey is HQXNXFGCSWUMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O4S/c26-25(27,28)17-1-6-21(30-15-17)35-18-2-4-19(5-3-18)36-24(34)33-13-9-20(10-14-33)38-23-32-31-22(37-23)16-7-11-29-12-8-16/h1-8,11-12,15,20H,9-10,13-14H2.

What are the key properties of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]piperidine-1-carboxylate?

[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]piperidine-1-carboxylate has a molecular weight of 543.53 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]piperidine-1-carboxylate is sourced from PubChem (CID 58674921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).