2-[(2,6-difluorobenzoyl)amino]-3-[5-[6-(methoxymethyl)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

C33H25F5N2O5 — CID 170588030

About 2-[(2,6-difluorobenzoyl)amino]-3-[5-[6-(methoxymethyl)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

2-[(2,6-difluorobenzoyl)amino]-3-[5-[6-(methoxymethyl)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (PubChem CID 170588030) has the molecular formula C33H25F5N2O5 and a molecular weight of 624.56 g/mol. Its IUPAC name is 2-[(2,6-difluorobenzoyl)amino]-3-[5-[6-(methoxymethyl)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2,6-difluorobenzoyl)amino]-3-[5-[6-(methoxymethyl)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
• PubChem CID: 170588030
• Molecular Formula: C33H25F5N2O5
• Molecular Weight: 624.56 g/mol
• Exact Mass: 624.17
• IUPAC Name: 2-[(2,6-difluorobenzoyl)amino]-3-[5-[6-(methoxymethyl)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
• SMILES: COCc1ccc2c(c1)c(C(F)(F)F)c(-c1cccc3c(CC(NC(=O)c4c(F)cccc4F)C(=O)O)cccc13)c(=O)n2C
• InChI: InChI=1S/C33H25F5N2O5/c1-40-26-13-12-17(16-45-2)14-22(26)29(33(36,37)38)27(31(40)42)21-9-4-7-19-18(6-3-8-20(19)21)15-25(32(43)44)39-30(41)28-23(34)10-5-11-24(28)35/h3-14,25H,15-16H2,1-2H3,(H,39,41)(H,43,44)
• InChIKey: DUDWCHHOFISMKS-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 97.63 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	624.56
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorobenzoyl)amino]-3-[5-[6-(methoxymethyl)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?

The IUPAC name of 2-[(2,6-difluorobenzoyl)amino]-3-[5-[6-(methoxymethyl)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (CID 170588030) is 2-[(2,6-difluorobenzoyl)amino]-3-[5-[6-(methoxymethyl)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.

What is the SMILES notation for 2-[(2,6-difluorobenzoyl)amino]-3-[5-[6-(methoxymethyl)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?

The canonical SMILES for 2-[(2,6-difluorobenzoyl)amino]-3-[5-[6-(methoxymethyl)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is COCc1ccc2c(c1)c(C(F)(F)F)c(-c1cccc3c(CC(NC(=O)c4c(F)cccc4F)C(=O)O)cccc13)c(=O)n2C.

What is the InChIKey of 2-[(2,6-difluorobenzoyl)amino]-3-[5-[6-(methoxymethyl)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?

The InChIKey is DUDWCHHOFISMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F5N2O5/c1-40-26-13-12-17(16-45-2)14-22(26)29(33(36,37)38)27(31(40)42)21-9-4-7-19-18(6-3-8-20(19)21)15-25(32(43)44)39-30(41)28-23(34)10-5-11-24(28)35/h3-14,25H,15-16H2,1-2H3,(H,39,41)(H,43,44).

What are the key properties of 2-[(2,6-difluorobenzoyl)amino]-3-[5-[6-(methoxymethyl)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?

2-[(2,6-difluorobenzoyl)amino]-3-[5-[6-(methoxymethyl)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 624.56 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-difluorobenzoyl)amino]-3-[5-[6-(methoxymethyl)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170588030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).