(2S)-3-[5-(7-methoxyquinolin-8-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

C32H29F6N3O4 — CID 177292230

About (2S)-3-[5-(7-methoxyquinolin-8-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

(2S)-3-[5-(7-methoxyquinolin-8-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 177292230) has the molecular formula C32H29F6N3O4 and a molecular weight of 633.59 g/mol. Its IUPAC name is (2S)-3-[5-(7-methoxyquinolin-8-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[5-(7-methoxyquinolin-8-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
• PubChem CID: 177292230
• Molecular Formula: C32H29F6N3O4
• Molecular Weight: 633.59 g/mol
• Exact Mass: 633.21
• IUPAC Name: (2S)-3-[5-(7-methoxyquinolin-8-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
• SMILES: COc1ccc2cccnc2c1-c1cccc2c(C[C@H](NC(=O)C3(C(F)(F)F)CCN(CC(F)(F)F)CC3)C(=O)O)cccc12
• InChI: InChI=1S/C32H29F6N3O4/c1-45-25-11-10-19-6-4-14-39-27(19)26(25)23-9-3-7-21-20(5-2-8-22(21)23)17-24(28(42)43)40-29(44)30(32(36,37)38)12-15-41(16-13-30)18-31(33,34)35/h2-11,14,24H,12-13,15-18H2,1H3,(H,40,44)(H,42,43)/t24-/m0/s1
• InChIKey: RPRLWNYOZGEVBH-DEOSSOPVSA-N
• XLogP: 6.38
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.59
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-(7-methoxyquinolin-8-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[5-(7-methoxyquinolin-8-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (CID 177292230) is (2S)-3-[5-(7-methoxyquinolin-8-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[5-(7-methoxyquinolin-8-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[5-(7-methoxyquinolin-8-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is COc1ccc2cccnc2c1-c1cccc2c(C[C@H](NC(=O)C3(C(F)(F)F)CCN(CC(F)(F)F)CC3)C(=O)O)cccc12.

What is the InChIKey of (2S)-3-[5-(7-methoxyquinolin-8-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?

The InChIKey is RPRLWNYOZGEVBH-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H29F6N3O4/c1-45-25-11-10-19-6-4-14-39-27(19)26(25)23-9-3-7-21-20(5-2-8-22(21)23)17-24(28(42)43)40-29(44)30(32(36,37)38)12-15-41(16-13-30)18-31(33,34)35/h2-11,14,24H,12-13,15-18H2,1H3,(H,40,44)(H,42,43)/t24-/m0/s1.

What are the key properties of (2S)-3-[5-(7-methoxyquinolin-8-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?

(2S)-3-[5-(7-methoxyquinolin-8-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 633.59 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[5-(7-methoxyquinolin-8-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 177292230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).