(3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C23H29F4N3O5 — CID 118134331

About (3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

(3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 118134331) has the molecular formula C23H29F4N3O5 and a molecular weight of 503.49 g/mol. Its IUPAC name is (3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
• PubChem CID: 118134331
• Molecular Formula: C23H29F4N3O5
• Molecular Weight: 503.49 g/mol
• Exact Mass: 503.20
• IUPAC Name: (3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@@H](N2CCCC(Nc3cc(F)cc(C(F)(F)F)c3)C2=O)C1
• InChI: InChI=1S/C23H29F4N3O5/c1-22(2,3)35-21(34)29-8-6-16(20(32)33)18(12-29)30-7-4-5-17(19(30)31)28-15-10-13(23(25,26)27)9-14(24)11-15/h9-11,16-18,28H,4-8,12H2,1-3H3,(H,32,33)/t16-,17?,18-/m0/s1
• InChIKey: RGFQOMSSVAGSTP-RGBJRUIASA-N
• XLogP: 3.96
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.49
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?

The IUPAC name of (3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 118134331) is (3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

What is the SMILES notation for (3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?

The canonical SMILES for (3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@@H](N2CCCC(Nc3cc(F)cc(C(F)(F)F)c3)C2=O)C1.

What is the InChIKey of (3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?

The InChIKey is RGFQOMSSVAGSTP-RGBJRUIASA-N. The full InChI is InChI=1S/C23H29F4N3O5/c1-22(2,3)35-21(34)29-8-6-16(20(32)33)18(12-29)30-7-4-5-17(19(30)31)28-15-10-13(23(25,26)27)9-14(24)11-15/h9-11,16-18,28H,4-8,12H2,1-3H3,(H,32,33)/t16-,17?,18-/m0/s1.

What are the key properties of (3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?

(3R,4S)-3-[3-[3-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 503.49 g/mol, XLogP of 3.96, 4 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-fluoro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118134331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).