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

C35H34F4N2O4 — CID 170587740

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

(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-methoxy-3-(piperidin-1-ylmethyl)-6-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid (PubChem CID 170587740) has the molecular formula C35H34F4N2O4 and a molecular weight of 622.66 g/mol. Its IUPAC name is (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-methoxy-3-(piperidin-1-ylmethyl)-6-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-methoxy-3-(piperidin-1-ylmethyl)-6-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid
• PubChem CID: 170587740
• Molecular Formula: C35H34F4N2O4
• Molecular Weight: 622.66 g/mol
• Exact Mass: 622.25
• IUPAC Name: (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-methoxy-3-(piperidin-1-ylmethyl)-6-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid
• SMILES: COc1c(CN2CCCCC2)ccc(C(F)(F)F)c1-c1cccc2c(C[C@H](NC(=O)c3c(C)cccc3F)C(=O)O)cccc12
• InChI: InChI=1S/C35H34F4N2O4/c1-21-9-6-14-28(36)30(21)33(42)40-29(34(43)44)19-22-10-7-12-25-24(22)11-8-13-26(25)31-27(35(37,38)39)16-15-23(32(31)45-2)20-41-17-4-3-5-18-41/h6-16,29H,3-5,17-20H2,1-2H3,(H,40,42)(H,43,44)/t29-/m0/s1
• InChIKey: GHTVOUWNLWPLAC-LJAQVGFWSA-N
• XLogP: 7.39
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.66
LogP ≤ 5	7.39
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-[2-methoxy-3-(piperidin-1-ylmethyl)-6-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid?

The IUPAC name of (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-methoxy-3-(piperidin-1-ylmethyl)-6-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid (CID 170587740) is (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-methoxy-3-(piperidin-1-ylmethyl)-6-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid.

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

The canonical SMILES for (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-methoxy-3-(piperidin-1-ylmethyl)-6-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid is COc1c(CN2CCCCC2)ccc(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-[2-methoxy-3-(piperidin-1-ylmethyl)-6-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid?

The InChIKey is GHTVOUWNLWPLAC-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H34F4N2O4/c1-21-9-6-14-28(36)30(21)33(42)40-29(34(43)44)19-22-10-7-12-25-24(22)11-8-13-26(25)31-27(35(37,38)39)16-15-23(32(31)45-2)20-41-17-4-3-5-18-41/h6-16,29H,3-5,17-20H2,1-2H3,(H,40,42)(H,43,44)/t29-/m0/s1.

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

(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-methoxy-3-(piperidin-1-ylmethyl)-6-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid has a molecular weight of 622.66 g/mol, XLogP of 7.39, 9 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-[2-methoxy-3-(piperidin-1-ylmethyl)-6-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).