tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]piperidine-1-carboxylate

C25H31ClF4N4O7 — CID 175746243

About tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]piperidine-1-carboxylate

tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]piperidine-1-carboxylate (PubChem CID 175746243) has the molecular formula C25H31ClF4N4O7 and a molecular weight of 610.99 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 175746243
• Molecular Formula: C25H31ClF4N4O7
• Molecular Weight: 610.99 g/mol
• Exact Mass: 610.18
• IUPAC Name: tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](NC(=O)COc2ccc(Cl)c(F)c2)CC[C@@H]1C(=O)NNC(=O)C1CC(OC(F)(F)F)C1
• InChI: InChI=1S/C25H31ClF4N4O7/c1-24(2,3)41-23(38)34-11-14(31-20(35)12-39-15-5-6-17(26)18(27)10-15)4-7-19(34)22(37)33-32-21(36)13-8-16(9-13)40-25(28,29)30/h5-6,10,13-14,16,19H,4,7-9,11-12H2,1-3H3,(H,31,35)(H,32,36)(H,33,37)/t13?,14-,16?,19+/m0/s1
• InChIKey: UNBAPIKQVRYVOU-WIJANMPHSA-N
• XLogP: 3.20
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.99
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]piperidine-1-carboxylate (CID 175746243) is tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](NC(=O)COc2ccc(Cl)c(F)c2)CC[C@@H]1C(=O)NNC(=O)C1CC(OC(F)(F)F)C1.

What is the InChIKey of tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]piperidine-1-carboxylate?

The InChIKey is UNBAPIKQVRYVOU-WIJANMPHSA-N. The full InChI is InChI=1S/C25H31ClF4N4O7/c1-24(2,3)41-23(38)34-11-14(31-20(35)12-39-15-5-6-17(26)18(27)10-15)4-7-19(34)22(37)33-32-21(36)13-8-16(9-13)40-25(28,29)30/h5-6,10,13-14,16,19H,4,7-9,11-12H2,1-3H3,(H,31,35)(H,32,36)(H,33,37)/t13?,14-,16?,19+/m0/s1.

What are the key properties of tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]piperidine-1-carboxylate?

tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]piperidine-1-carboxylate has a molecular weight of 610.99 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 175746243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).