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

C31H30ClF3N4O6 — CID 171743305

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

2-[[2-[(4-chloro-2-methoxyphenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 171743305) has the molecular formula C31H30ClF3N4O6 and a molecular weight of 647.05 g/mol. Its IUPAC name is 2-[[2-[(4-chloro-2-methoxyphenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[(4-chloro-2-methoxyphenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 171743305
• Molecular Formula: C31H30ClF3N4O6
• Molecular Weight: 647.05 g/mol
• Exact Mass: 646.18
• IUPAC Name: 2-[[2-[(4-chloro-2-methoxyphenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: COc1cc(Cl)ccc1COc1nc2c(cc1C(F)(F)F)CCN(Cc1nc3c(OC)cc(C(=O)O)cc3n1C[C@@H]1CCO1)C2
• InChI: InChI=1S/C31H30ClF3N4O6/c1-42-25-12-20(32)4-3-18(25)16-45-29-22(31(33,34)35)9-17-5-7-38(14-23(17)36-29)15-27-37-28-24(39(27)13-21-6-8-44-21)10-19(30(40)41)11-26(28)43-2/h3-4,9-12,21H,5-8,13-16H2,1-2H3,(H,40,41)/t21-/m0/s1
• InChIKey: LHOOXLPSCGKBOO-NRFANRHFSA-N
• XLogP: 5.75
• TPSA: 108.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.05
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[(4-chloro-2-methoxyphenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 171743305) is 2-[[2-[(4-chloro-2-methoxyphenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[2-[(4-chloro-2-methoxyphenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is COc1cc(Cl)ccc1COc1nc2c(cc1C(F)(F)F)CCN(Cc1nc3c(OC)cc(C(=O)O)cc3n1C[C@@H]1CCO1)C2.

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

The InChIKey is LHOOXLPSCGKBOO-NRFANRHFSA-N. The full InChI is InChI=1S/C31H30ClF3N4O6/c1-42-25-12-20(32)4-3-18(25)16-45-29-22(31(33,34)35)9-17-5-7-38(14-23(17)36-29)15-27-37-28-24(39(27)13-21-6-8-44-21)10-19(30(40)41)11-26(28)43-2/h3-4,9-12,21H,5-8,13-16H2,1-2H3,(H,40,41)/t21-/m0/s1.

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

2-[[2-[(4-chloro-2-methoxyphenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 647.05 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(4-chloro-2-methoxyphenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 171743305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).