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

C32H32ClF3N4O6 — CID 171743265

About 2-[[(8S)-2-[(4-chloro-2-methoxyphenyl)methoxy]-8-methyl-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-[[(8S)-2-[(4-chloro-2-methoxyphenyl)methoxy]-8-methyl-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 171743265) has the molecular formula C32H32ClF3N4O6 and a molecular weight of 661.08 g/mol. Its IUPAC name is 2-[[(8S)-2-[(4-chloro-2-methoxyphenyl)methoxy]-8-methyl-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-[[(8S)-2-[(4-chloro-2-methoxyphenyl)methoxy]-8-methyl-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: 171743265
• Molecular Formula: C32H32ClF3N4O6
• Molecular Weight: 661.08 g/mol
• Exact Mass: 660.20
• IUPAC Name: 2-[[(8S)-2-[(4-chloro-2-methoxyphenyl)methoxy]-8-methyl-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)[C@H]2C
• InChI: InChI=1S/C32H32ClF3N4O6/c1-17-28-18(10-23(32(34,35)36)30(38-28)46-16-19-4-5-21(33)13-25(19)43-2)6-8-39(17)15-27-37-29-24(40(27)14-22-7-9-45-22)11-20(31(41)42)12-26(29)44-3/h4-5,10-13,17,22H,6-9,14-16H2,1-3H3,(H,41,42)/t17-,22-/m0/s1
• InChIKey: VZYPPOBAGWPEGL-JTSKRJEESA-N
• XLogP: 6.31
• TPSA: 108.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.08
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(8S)-2-[(4-chloro-2-methoxyphenyl)methoxy]-8-methyl-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-[[(8S)-2-[(4-chloro-2-methoxyphenyl)methoxy]-8-methyl-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 171743265) is 2-[[(8S)-2-[(4-chloro-2-methoxyphenyl)methoxy]-8-methyl-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-[[(8S)-2-[(4-chloro-2-methoxyphenyl)methoxy]-8-methyl-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-[[(8S)-2-[(4-chloro-2-methoxyphenyl)methoxy]-8-methyl-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)[C@H]2C.

What is the InChIKey of 2-[[(8S)-2-[(4-chloro-2-methoxyphenyl)methoxy]-8-methyl-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 VZYPPOBAGWPEGL-JTSKRJEESA-N. The full InChI is InChI=1S/C32H32ClF3N4O6/c1-17-28-18(10-23(32(34,35)36)30(38-28)46-16-19-4-5-21(33)13-25(19)43-2)6-8-39(17)15-27-37-29-24(40(27)14-22-7-9-45-22)11-20(31(41)42)12-26(29)44-3/h4-5,10-13,17,22H,6-9,14-16H2,1-3H3,(H,41,42)/t17-,22-/m0/s1.

What are the key properties of 2-[[(8S)-2-[(4-chloro-2-methoxyphenyl)methoxy]-8-methyl-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-[[(8S)-2-[(4-chloro-2-methoxyphenyl)methoxy]-8-methyl-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 661.08 g/mol, XLogP of 6.31, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(8S)-2-[(4-chloro-2-methoxyphenyl)methoxy]-8-methyl-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 171743265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).