(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H27F3N2O4 — CID 118583987

About (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118583987) has the molecular formula C28H27F3N2O4 and a molecular weight of 512.53 g/mol. Its IUPAC name is (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118583987
• Molecular Formula: C28H27F3N2O4
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.19
• IUPAC Name: (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3[nH]c(=O)c4ccc(C(F)(F)F)nc4c3c2C)cc1
• InChI: InChI=1S/C28H27F3N2O4/c1-13-7-9-16(10-8-13)19-14(2)21-22(15(3)20(19)24(26(35)36)37-27(4,5)6)33-25(34)17-11-12-18(28(29,30)31)32-23(17)21/h7-12,24H,1-6H3,(H,33,34)(H,35,36)/t24-/m0/s1
• InChIKey: XNWGDWIVLZDPKL-DEOSSOPVSA-N
• XLogP: 6.63
• TPSA: 92.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118583987) is (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3[nH]c(=O)c4ccc(C(F)(F)F)nc4c3c2C)cc1.

What is the InChIKey of (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is XNWGDWIVLZDPKL-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27F3N2O4/c1-13-7-9-16(10-8-13)19-14(2)21-22(15(3)20(19)24(26(35)36)37-27(4,5)6)33-25(34)17-11-12-18(28(29,30)31)32-23(17)21/h7-12,24H,1-6H3,(H,33,34)(H,35,36)/t24-/m0/s1.

What are the key properties of (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 512.53 g/mol, XLogP of 6.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118583987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).