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

C23H29ClF3N3O5 — CID 118115948

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

(3R,4S)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 118115948) has the molecular formula C23H29ClF3N3O5 and a molecular weight of 519.95 g/mol. Its IUPAC name is (3R,4S)-3-[3-[3-chloro-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-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
• PubChem CID: 118115948
• Molecular Formula: C23H29ClF3N3O5
• Molecular Weight: 519.95 g/mol
• Exact Mass: 519.17
• IUPAC Name: (3R,4S)-3-[3-[3-chloro-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(Cl)cc(C(F)(F)F)c3)C2=O)C1
• InChI: InChI=1S/C23H29ClF3N3O5/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: CCKJBHNVHPULNP-RGBJRUIASA-N
• XLogP: 4.47
• 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	519.95
LogP ≤ 5	4.47
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-(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-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 118115948) is (3R,4S)-3-[3-[3-chloro-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-chloro-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-chloro-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(Cl)cc(C(F)(F)F)c3)C2=O)C1.

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

The InChIKey is CCKJBHNVHPULNP-RGBJRUIASA-N. The full InChI is InChI=1S/C23H29ClF3N3O5/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-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?

(3R,4S)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 519.95 g/mol, XLogP of 4.47, 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-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118115948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).