(3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid

C₂₀H₂₅ClF₃N₃O₄ — CID 153217778

About (3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid

(3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid (PubChem CID 153217778) has the molecular formula C₂₀H₂₅ClF₃N₃O₄ and a molecular weight of 463.88 g/mol. Its IUPAC name is (3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid
• PubChem CID: 153217778
• Molecular Formula: C₂₀H₂₅ClF₃N₃O₄
• Molecular Weight: 463.88 g/mol
• Exact Mass: 463.15
• IUPAC Name: (3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid
• SMILES: CCN1CC[C@H](C(=O)O)[C@@H](N2CCCC(Nc3cc(Cl)cc(OC(F)(F)F)c3)C2=O)C1
• InChI: InChI=1S/C20H25ClF3N3O4/c1-2-26-7-5-15(19(29)30)17(11-26)27-6-3-4-16(18(27)28)25-13-8-12(21)9-14(10-13)31-20(22,23)24/h8-10,15-17,25H,2-7,11H2,1H3,(H,29,30)/t15-,16?,17-/m0/s1
• InChIKey: WNAXAIOEFYHNGC-QRFGZVGRSA-N
• XLogP: 3.44
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.88
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid?

The IUPAC name of (3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid (CID 153217778) is (3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid.

What is the SMILES notation for (3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid?

The canonical SMILES for (3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid is CCN1CC[C@H](C(=O)O)[C@@H](N2CCCC(Nc3cc(Cl)cc(OC(F)(F)F)c3)C2=O)C1.

What is the InChIKey of (3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid?

The InChIKey is WNAXAIOEFYHNGC-QRFGZVGRSA-N. The full InChI is InChI=1S/C20H25ClF3N3O4/c1-2-26-7-5-15(19(29)30)17(11-26)27-6-3-4-16(18(27)28)25-13-8-12(21)9-14(10-13)31-20(22,23)24/h8-10,15-17,25H,2-7,11H2,1H3,(H,29,30)/t15-,16?,17-/m0/s1.

What are the key properties of (3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid?

(3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid has a molecular weight of 463.88 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-[3-[3-chloro-5-(trifluoromethoxy)anilino]-2-oxopiperidin-1-yl]-1-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 153217778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153217778 — identifiers, structure, computed properties (public domain)

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