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

C25H28ClF3N4O7 — CID 169101518

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

tert-butyl (2R,5S)-5-[(7-chloro-2H-chromene-3-carbonyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate (PubChem CID 169101518) has the molecular formula C25H28ClF3N4O7 and a molecular weight of 588.97 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[(7-chloro-2H-chromene-3-carbonyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-5-[(7-chloro-2H-chromene-3-carbonyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
• PubChem CID: 169101518
• Molecular Formula: C25H28ClF3N4O7
• Molecular Weight: 588.97 g/mol
• Exact Mass: 588.16
• IUPAC Name: tert-butyl (2R,5S)-5-[(7-chloro-2H-chromene-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)C2=Cc3ccc(Cl)cc3OC2)CC[C@@H]1c1nnc(OCCOC(F)(F)F)o1
• InChI: InChI=1S/C25H28ClF3N4O7/c1-24(2,3)40-23(35)33-12-17(30-20(34)15-10-14-4-5-16(26)11-19(14)37-13-15)6-7-18(33)21-31-32-22(39-21)36-8-9-38-25(27,28)29/h4-5,10-11,17-18H,6-9,12-13H2,1-3H3,(H,30,34)/t17-,18+/m0/s1
• InChIKey: HXPPAFYYEZWDTQ-ZWKOTPCHSA-N
• XLogP: 4.67
• TPSA: 125.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.97
LogP ≤ 5	4.67
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 (2R,5S)-5-[(7-chloro-2H-chromene-3-carbonyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-5-[(7-chloro-2H-chromene-3-carbonyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate (CID 169101518) is tert-butyl (2R,5S)-5-[(7-chloro-2H-chromene-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 (2R,5S)-5-[(7-chloro-2H-chromene-3-carbonyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-5-[(7-chloro-2H-chromene-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)C2=Cc3ccc(Cl)cc3OC2)CC[C@@H]1c1nnc(OCCOC(F)(F)F)o1.

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

The InChIKey is HXPPAFYYEZWDTQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H28ClF3N4O7/c1-24(2,3)40-23(35)33-12-17(30-20(34)15-10-14-4-5-16(26)11-19(14)37-13-15)6-7-18(33)21-31-32-22(39-21)36-8-9-38-25(27,28)29/h4-5,10-11,17-18H,6-9,12-13H2,1-3H3,(H,30,34)/t17-,18+/m0/s1.

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

tert-butyl (2R,5S)-5-[(7-chloro-2H-chromene-3-carbonyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 588.97 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-5-[(7-chloro-2H-chromene-3-carbonyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 169101518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).