(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-[2-(4-fluoropiperidin-1-yl)ethyl]-6-methoxyphenyl]naphthalen-1-yl]propanoic acid

C35H36F2N2O4 — CID 170587970

About (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-[2-(4-fluoropiperidin-1-yl)ethyl]-6-methoxyphenyl]naphthalen-1-yl]propanoic acid

(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-[2-(4-fluoropiperidin-1-yl)ethyl]-6-methoxyphenyl]naphthalen-1-yl]propanoic acid (PubChem CID 170587970) has the molecular formula C35H36F2N2O4 and a molecular weight of 586.68 g/mol. Its IUPAC name is (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-[2-(4-fluoropiperidin-1-yl)ethyl]-6-methoxyphenyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-[2-(4-fluoropiperidin-1-yl)ethyl]-6-methoxyphenyl]naphthalen-1-yl]propanoic acid
• PubChem CID: 170587970
• Molecular Formula: C35H36F2N2O4
• Molecular Weight: 586.68 g/mol
• Exact Mass: 586.26
• IUPAC Name: (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-[2-(4-fluoropiperidin-1-yl)ethyl]-6-methoxyphenyl]naphthalen-1-yl]propanoic acid
• SMILES: COc1cccc(CCN2CCC(F)CC2)c1-c1cccc2c(C[C@H](NC(=O)c3c(C)cccc3F)C(=O)O)cccc12
• InChI: InChI=1S/C35H36F2N2O4/c1-22-7-3-13-29(37)32(22)34(40)38-30(35(41)42)21-24-9-4-11-27-26(24)10-6-12-28(27)33-23(8-5-14-31(33)43-2)15-18-39-19-16-25(36)17-20-39/h3-14,25,30H,15-21H2,1-2H3,(H,38,40)(H,41,42)/t30-/m0/s1
• InChIKey: XPFBSKASSSERDP-PMERELPUSA-N
• XLogP: 6.37
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.68
LogP ≤ 5	6.37
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-[2-(4-fluoropiperidin-1-yl)ethyl]-6-methoxyphenyl]naphthalen-1-yl]propanoic acid?

The IUPAC name of (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-[2-(4-fluoropiperidin-1-yl)ethyl]-6-methoxyphenyl]naphthalen-1-yl]propanoic acid (CID 170587970) is (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-[2-(4-fluoropiperidin-1-yl)ethyl]-6-methoxyphenyl]naphthalen-1-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-[2-(4-fluoropiperidin-1-yl)ethyl]-6-methoxyphenyl]naphthalen-1-yl]propanoic acid?

The canonical SMILES for (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-[2-(4-fluoropiperidin-1-yl)ethyl]-6-methoxyphenyl]naphthalen-1-yl]propanoic acid is COc1cccc(CCN2CCC(F)CC2)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-[2-(4-fluoropiperidin-1-yl)ethyl]-6-methoxyphenyl]naphthalen-1-yl]propanoic acid?

The InChIKey is XPFBSKASSSERDP-PMERELPUSA-N. The full InChI is InChI=1S/C35H36F2N2O4/c1-22-7-3-13-29(37)32(22)34(40)38-30(35(41)42)21-24-9-4-11-27-26(24)10-6-12-28(27)33-23(8-5-14-31(33)43-2)15-18-39-19-16-25(36)17-20-39/h3-14,25,30H,15-21H2,1-2H3,(H,38,40)(H,41,42)/t30-/m0/s1.

What are the key properties of (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-[2-(4-fluoropiperidin-1-yl)ethyl]-6-methoxyphenyl]naphthalen-1-yl]propanoic acid?

(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-[2-(4-fluoropiperidin-1-yl)ethyl]-6-methoxyphenyl]naphthalen-1-yl]propanoic acid has a molecular weight of 586.68 g/mol, XLogP of 6.37, 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-[2-[2-(4-fluoropiperidin-1-yl)ethyl]-6-methoxyphenyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).