(2S)-3-[5-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

C31H28F9N3O5 — CID 170587623

About (2S)-3-[5-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

(2S)-3-[5-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 170587623) has the molecular formula C31H28F9N3O5 and a molecular weight of 693.56 g/mol. Its IUPAC name is (2S)-3-[5-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[5-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
• PubChem CID: 170587623
• Molecular Formula: C31H28F9N3O5
• Molecular Weight: 693.56 g/mol
• Exact Mass: 693.19
• IUPAC Name: (2S)-3-[5-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
• SMILES: Cn1c(C(F)(F)F)cc(C(F)(F)F)c(-c2cccc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN(C5COC5)CC4)C(=O)O)cccc23)c1=O
• InChI: InChI=1S/C31H28F9N3O5/c1-42-23(30(35,36)37)13-21(29(32,33)34)24(25(42)44)20-7-3-5-18-16(4-2-6-19(18)20)12-22(26(45)46)41-27(47)28(31(38,39)40)8-10-43(11-9-28)17-14-48-15-17/h2-7,13,17,22H,8-12,14-15H2,1H3,(H,41,47)(H,45,46)/t22-/m0/s1
• InChIKey: CSKOFYQJIBIWMD-QFIPXVFZSA-N
• XLogP: 5.40
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.56
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[5-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (CID 170587623) is (2S)-3-[5-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid.

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

The canonical SMILES for (2S)-3-[5-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is Cn1c(C(F)(F)F)cc(C(F)(F)F)c(-c2cccc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN(C5COC5)CC4)C(=O)O)cccc23)c1=O.

What is the InChIKey of (2S)-3-[5-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?

The InChIKey is CSKOFYQJIBIWMD-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H28F9N3O5/c1-42-23(30(35,36)37)13-21(29(32,33)34)24(25(42)44)20-7-3-5-18-16(4-2-6-19(18)20)12-22(26(45)46)41-27(47)28(31(38,39)40)8-10-43(11-9-28)17-14-48-15-17/h2-7,13,17,22H,8-12,14-15H2,1H3,(H,41,47)(H,45,46)/t22-/m0/s1.

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

(2S)-3-[5-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 693.56 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[5-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 170587623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).