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

C27H26F3N5O5 — CID 170587363

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

(2S)-2-[[4-cyano-1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid (PubChem CID 170587363) has the molecular formula C27H26F3N5O5 and a molecular weight of 557.53 g/mol. Its IUPAC name is (2S)-2-[[4-cyano-1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-cyano-1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid
• PubChem CID: 170587363
• Molecular Formula: C27H26F3N5O5
• Molecular Weight: 557.53 g/mol
• Exact Mass: 557.19
• IUPAC Name: (2S)-2-[[4-cyano-1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid
• SMILES: Cn1ccc(=O)n(-c2cccc3c(C[C@H](NC(=O)C4(C#N)CCN(CC(F)(F)F)CC4)C(=O)O)cccc23)c1=O
• InChI: InChI=1S/C27H26F3N5O5/c1-33-11-8-22(36)35(25(33)40)21-7-3-5-18-17(4-2-6-19(18)21)14-20(23(37)38)32-24(39)26(15-31)9-12-34(13-10-26)16-27(28,29)30/h2-8,11,20H,9-10,12-14,16H2,1H3,(H,32,39)(H,37,38)/t20-/m0/s1
• InChIKey: SYGPMOGGEXBKQG-FQEVSTJZSA-N
• XLogP: 1.97
• TPSA: 137.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.53
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[4-cyano-1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid (CID 170587363) is (2S)-2-[[4-cyano-1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid.

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

The canonical SMILES for (2S)-2-[[4-cyano-1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid is Cn1ccc(=O)n(-c2cccc3c(C[C@H](NC(=O)C4(C#N)CCN(CC(F)(F)F)CC4)C(=O)O)cccc23)c1=O.

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

The InChIKey is SYGPMOGGEXBKQG-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H26F3N5O5/c1-33-11-8-22(36)35(25(33)40)21-7-3-5-18-17(4-2-6-19(18)21)14-20(23(37)38)32-24(39)26(15-31)9-12-34(13-10-26)16-27(28,29)30/h2-8,11,20H,9-10,12-14,16H2,1H3,(H,32,39)(H,37,38)/t20-/m0/s1.

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

(2S)-2-[[4-cyano-1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid has a molecular weight of 557.53 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-cyano-1-(2,2,2-trifluoroethyl)piperidine-4-carbonyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).