(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[6-methoxy-3-(2-piperidin-1-ylethyl)-2-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid

C36H36F4N2O4 — CID 170587936

About (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[6-methoxy-3-(2-piperidin-1-ylethyl)-2-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid

(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[6-methoxy-3-(2-piperidin-1-ylethyl)-2-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid (PubChem CID 170587936) has the molecular formula C36H36F4N2O4 and a molecular weight of 636.69 g/mol. Its IUPAC name is (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[6-methoxy-3-(2-piperidin-1-ylethyl)-2-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[6-methoxy-3-(2-piperidin-1-ylethyl)-2-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid
• PubChem CID: 170587936
• Molecular Formula: C36H36F4N2O4
• Molecular Weight: 636.69 g/mol
• Exact Mass: 636.26
• IUPAC Name: (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[6-methoxy-3-(2-piperidin-1-ylethyl)-2-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid
• SMILES: COc1ccc(CCN2CCCCC2)c(C(F)(F)F)c1-c1cccc2c(C[C@H](NC(=O)c3c(C)cccc3F)C(=O)O)cccc12
• InChI: InChI=1S/C36H36F4N2O4/c1-22-9-6-14-28(37)31(22)34(43)41-29(35(44)45)21-24-10-7-12-26-25(24)11-8-13-27(26)32-30(46-2)16-15-23(33(32)36(38,39)40)17-20-42-18-4-3-5-19-42/h6-16,29H,3-5,17-21H2,1-2H3,(H,41,43)(H,44,45)/t29-/m0/s1
• InChIKey: KOZTUNIKLUPAGO-LJAQVGFWSA-N
• XLogP: 7.44
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.69
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[6-methoxy-3-(2-piperidin-1-ylethyl)-2-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid?

The IUPAC name of (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[6-methoxy-3-(2-piperidin-1-ylethyl)-2-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid (CID 170587936) is (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[6-methoxy-3-(2-piperidin-1-ylethyl)-2-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[6-methoxy-3-(2-piperidin-1-ylethyl)-2-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid?

The canonical SMILES for (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[6-methoxy-3-(2-piperidin-1-ylethyl)-2-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid is COc1ccc(CCN2CCCCC2)c(C(F)(F)F)c1-c1cccc2c(C[C@H](NC(=O)c3c(C)cccc3F)C(=O)O)cccc12.

What is the InChIKey of (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[6-methoxy-3-(2-piperidin-1-ylethyl)-2-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid?

The InChIKey is KOZTUNIKLUPAGO-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H36F4N2O4/c1-22-9-6-14-28(37)31(22)34(43)41-29(35(44)45)21-24-10-7-12-26-25(24)11-8-13-27(26)32-30(46-2)16-15-23(33(32)36(38,39)40)17-20-42-18-4-3-5-19-42/h6-16,29H,3-5,17-21H2,1-2H3,(H,41,43)(H,44,45)/t29-/m0/s1.

What are the key properties of (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[6-methoxy-3-(2-piperidin-1-ylethyl)-2-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid?

(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[6-methoxy-3-(2-piperidin-1-ylethyl)-2-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid has a molecular weight of 636.69 g/mol, XLogP of 7.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[6-methoxy-3-(2-piperidin-1-ylethyl)-2-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).