(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]propanoic acid

C26H27F3N4O5 — CID 170587186

About (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]propanoic acid

(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 170587186) has the molecular formula C26H27F3N4O5 and a molecular weight of 532.52 g/mol. Its IUPAC name is (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]propanoic acid
• PubChem CID: 170587186
• Molecular Formula: C26H27F3N4O5
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.19
• IUPAC Name: (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]propanoic acid
• SMILES: Cn1ccc(=O)n(-c2cccc3c(C[C@H](NC(=O)C4CCN(CC(F)(F)F)CC4)C(=O)O)cccc23)c1=O
• InChI: InChI=1S/C26H27F3N4O5/c1-31-11-10-22(34)33(25(31)38)21-7-3-5-18-17(4-2-6-19(18)21)14-20(24(36)37)30-23(35)16-8-12-32(13-9-16)15-26(27,28)29/h2-7,10-11,16,20H,8-9,12-15H2,1H3,(H,30,35)(H,36,37)/t20-/m0/s1
• InChIKey: RPDCVYJRWIDERN-FQEVSTJZSA-N
• XLogP: 2.08
• TPSA: 113.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]propanoic acid (CID 170587186) is (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]propanoic acid is Cn1ccc(=O)n(-c2cccc3c(C[C@H](NC(=O)C4CCN(CC(F)(F)F)CC4)C(=O)O)cccc23)c1=O.

What is the InChIKey of (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]propanoic acid?

The InChIKey is RPDCVYJRWIDERN-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27F3N4O5/c1-31-11-10-22(34)33(25(31)38)21-7-3-5-18-17(4-2-6-19(18)21)14-20(24(36)37)30-23(35)16-8-12-32(13-9-16)15-26(27,28)29/h2-7,10-11,16,20H,8-9,12-15H2,1H3,(H,30,35)(H,36,37)/t20-/m0/s1.

What are the key properties of (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]propanoic acid?

(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 532.52 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 170587186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).