(2S)-3-(5-isoquinolin-1-ylnaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

C31H27F6N3O3 — CID 177292294

About (2S)-3-(5-isoquinolin-1-ylnaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

(2S)-3-(5-isoquinolin-1-ylnaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 177292294) has the molecular formula C31H27F6N3O3 and a molecular weight of 603.56 g/mol. Its IUPAC name is (2S)-3-(5-isoquinolin-1-ylnaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(5-isoquinolin-1-ylnaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
• PubChem CID: 177292294
• Molecular Formula: C31H27F6N3O3
• Molecular Weight: 603.56 g/mol
• Exact Mass: 603.20
• IUPAC Name: (2S)-3-(5-isoquinolin-1-ylnaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
• SMILES: O=C(O)[C@H](Cc1cccc2c(-c3nccc4ccccc34)cccc12)NC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C31H27F6N3O3/c32-30(33,34)18-40-15-12-29(13-16-40,31(35,36)37)28(43)39-25(27(41)42)17-20-6-3-9-23-21(20)8-4-10-24(23)26-22-7-2-1-5-19(22)11-14-38-26/h1-11,14,25H,12-13,15-18H2,(H,39,43)(H,41,42)/t25-/m0/s1
• InChIKey: JJAKWGYRIGSSLO-VWLOTQADSA-N
• XLogP: 6.37
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.56
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-3-(5-isoquinolin-1-ylnaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (CID 177292294) is (2S)-3-(5-isoquinolin-1-ylnaphthalen-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-isoquinolin-1-ylnaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(5-isoquinolin-1-ylnaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is O=C(O)[C@H](Cc1cccc2c(-c3nccc4ccccc34)cccc12)NC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1.

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

The InChIKey is JJAKWGYRIGSSLO-VWLOTQADSA-N. The full InChI is InChI=1S/C31H27F6N3O3/c32-30(33,34)18-40-15-12-29(13-16-40,31(35,36)37)28(43)39-25(27(41)42)17-20-6-3-9-23-21(20)8-4-10-24(23)26-22-7-2-1-5-19(22)11-14-38-26/h1-11,14,25H,12-13,15-18H2,(H,39,43)(H,41,42)/t25-/m0/s1.

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

(2S)-3-(5-isoquinolin-1-ylnaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 603.56 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(5-isoquinolin-1-ylnaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 177292294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).