Tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate

C₂₅H₂₇ClF₄N₄O₅ — CID 163263586

About Tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate

Tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 163263586) has the molecular formula C₂₅H₂₇ClF₄N₄O₅ and a molecular weight of 574.96 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 163263586
• Molecular Formula: C₂₅H₂₇ClF₄N₄O₅
• Molecular Weight: 574.96 g/mol
• Exact Mass: 574.16
• IUPAC Name: tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]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)Nc1cncc(C(F)(F)F)c1
• InChI: InChI=1S/C25H27ClF4N4O5/c1-24(2,3)39-23(37)34-12-15(32-21(35)13-38-17-5-6-18(26)19(27)9-17)4-7-20(34)22(36)33-16-8-14(10-31-11-16)25(28,29)30/h5-6,8-11,15,20H,4,7,12-13H2,1-3H3,(H,32,35)(H,33,36)/t15-,20+/m0/s1
• InChIKey: ZBRBHPRVQVRGII-MGPUTAFESA-N
• XLogP: 4.79
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.96
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of Tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate (CID 163263586) is tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate.

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

The canonical SMILES for Tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]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)Nc1cncc(C(F)(F)F)c1.

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

The InChIKey is ZBRBHPRVQVRGII-MGPUTAFESA-N. The full InChI is InChI=1S/C25H27ClF4N4O5/c1-24(2,3)39-23(37)34-12-15(32-21(35)13-38-17-5-6-18(26)19(27)9-17)4-7-20(34)22(36)33-16-8-14(10-31-11-16)25(28,29)30/h5-6,8-11,15,20H,4,7,12-13H2,1-3H3,(H,32,35)(H,33,36)/t15-,20+/m0/s1.

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

Tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 574.96 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 163263586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163263586 — identifiers, structure, computed properties (public domain)

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