tert-butyl (2S,5R)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate

C25H27ClF3N5O6 — CID 169101505

About tert-butyl (2S,5R)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate

tert-butyl (2S,5R)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate (PubChem CID 169101505) has the molecular formula C25H27ClF3N5O6 and a molecular weight of 585.97 g/mol. Its IUPAC name is tert-butyl (2S,5R)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5R)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
• PubChem CID: 169101505
• Molecular Formula: C25H27ClF3N5O6
• Molecular Weight: 585.97 g/mol
• Exact Mass: 585.16
• IUPAC Name: tert-butyl (2S,5R)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2cnc3cc(Cl)ccc3c2)CC[C@H]1c1nnc(OCCOC(F)(F)F)o1
• InChI: InChI=1S/C25H27ClF3N5O6/c1-24(2,3)40-23(36)34-13-17(31-20(35)15-10-14-4-5-16(26)11-18(14)30-12-15)6-7-19(34)21-32-33-22(39-21)37-8-9-38-25(27,28)29/h4-5,10-12,17,19H,6-9,13H2,1-3H3,(H,31,35)/t17-,19+/m1/s1
• InChIKey: CPZOJBBMRDZJDI-MJGOQNOKSA-N
• XLogP: 5.06
• TPSA: 128.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.97
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,5R)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate (CID 169101505) is tert-butyl (2S,5R)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,5R)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,5R)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2cnc3cc(Cl)ccc3c2)CC[C@H]1c1nnc(OCCOC(F)(F)F)o1.

What is the InChIKey of tert-butyl (2S,5R)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?

The InChIKey is CPZOJBBMRDZJDI-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H27ClF3N5O6/c1-24(2,3)40-23(36)34-13-17(31-20(35)15-10-14-4-5-16(26)11-18(14)30-12-15)6-7-19(34)21-32-33-22(39-21)37-8-9-38-25(27,28)29/h4-5,10-12,17,19H,6-9,13H2,1-3H3,(H,31,35)/t17-,19+/m1/s1.

What are the key properties of tert-butyl (2S,5R)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?

tert-butyl (2S,5R)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 585.97 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5R)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 169101505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).