2-[[2-[(2,4-dichlorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C29H25Cl2F3N4O4 — CID 171743165

About 2-[[2-[(2,4-dichlorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[2-[(2,4-dichlorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 171743165) has the molecular formula C29H25Cl2F3N4O4 and a molecular weight of 621.44 g/mol. Its IUPAC name is 2-[[2-[(2,4-dichlorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2,4-dichlorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 171743165
• Molecular Formula: C29H25Cl2F3N4O4
• Molecular Weight: 621.44 g/mol
• Exact Mass: 620.12
• IUPAC Name: 2-[[2-[(2,4-dichlorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCc4cc(C(F)(F)F)c(OCc5ccc(Cl)cc5Cl)nc4C3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C29H25Cl2F3N4O4/c30-19-3-1-18(22(31)11-19)15-42-27-21(29(32,33)34)9-16-5-7-37(13-24(16)36-27)14-26-35-23-4-2-17(28(39)40)10-25(23)38(26)12-20-6-8-41-20/h1-4,9-11,20H,5-8,12-15H2,(H,39,40)/t20-/m0/s1
• InChIKey: DAQSXXYFSUQLRX-FQEVSTJZSA-N
• XLogP: 6.38
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.44
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,4-dichlorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[2-[(2,4-dichlorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 171743165) is 2-[[2-[(2,4-dichlorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[2-[(2,4-dichlorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[2-[(2,4-dichlorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCc4cc(C(F)(F)F)c(OCc5ccc(Cl)cc5Cl)nc4C3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[2-[(2,4-dichlorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is DAQSXXYFSUQLRX-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H25Cl2F3N4O4/c30-19-3-1-18(22(31)11-19)15-42-27-21(29(32,33)34)9-16-5-7-37(13-24(16)36-27)14-26-35-23-4-2-17(28(39)40)10-25(23)38(26)12-20-6-8-41-20/h1-4,9-11,20H,5-8,12-15H2,(H,39,40)/t20-/m0/s1.

What are the key properties of 2-[[2-[(2,4-dichlorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[2-[(2,4-dichlorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 621.44 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2,4-dichlorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 171743165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).