3-(2-methoxyethyl)-2-[[2,3,6-trifluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]benzimidazole-5-carboxylic acid

C30H23F5N4O4 — CID 156731181

About 3-(2-methoxyethyl)-2-[[2,3,6-trifluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]benzimidazole-5-carboxylic acid

3-(2-methoxyethyl)-2-[[2,3,6-trifluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 156731181) has the molecular formula C30H23F5N4O4 and a molecular weight of 598.53 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-2-[[2,3,6-trifluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-(2-methoxyethyl)-2-[[2,3,6-trifluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 156731181
• Molecular Formula: C30H23F5N4O4
• Molecular Weight: 598.53 g/mol
• Exact Mass: 598.16
• IUPAC Name: 3-(2-methoxyethyl)-2-[[2,3,6-trifluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]benzimidazole-5-carboxylic acid
• SMILES: COCCn1c(Cc2c(F)cc(-c3ncc(F)c(OCc4ccc(C)cc4F)n3)c(F)c2F)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C30H23F5N4O4/c1-15-3-4-17(20(31)9-15)14-43-29-22(33)13-36-28(38-29)19-11-21(32)18(26(34)27(19)35)12-25-37-23-6-5-16(30(40)41)10-24(23)39(25)7-8-42-2/h3-6,9-11,13H,7-8,12,14H2,1-2H3,(H,40,41)
• InChIKey: XWLICMHTPKJSBD-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.53
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-2-[[2,3,6-trifluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 3-(2-methoxyethyl)-2-[[2,3,6-trifluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]benzimidazole-5-carboxylic acid (CID 156731181) is 3-(2-methoxyethyl)-2-[[2,3,6-trifluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 3-(2-methoxyethyl)-2-[[2,3,6-trifluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 3-(2-methoxyethyl)-2-[[2,3,6-trifluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]benzimidazole-5-carboxylic acid is COCCn1c(Cc2c(F)cc(-c3ncc(F)c(OCc4ccc(C)cc4F)n3)c(F)c2F)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 3-(2-methoxyethyl)-2-[[2,3,6-trifluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is XWLICMHTPKJSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F5N4O4/c1-15-3-4-17(20(31)9-15)14-43-29-22(33)13-36-28(38-29)19-11-21(32)18(26(34)27(19)35)12-25-37-23-6-5-16(30(40)41)10-24(23)39(25)7-8-42-2/h3-6,9-11,13H,7-8,12,14H2,1-2H3,(H,40,41).

What are the key properties of 3-(2-methoxyethyl)-2-[[2,3,6-trifluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]benzimidazole-5-carboxylic acid?

3-(2-methoxyethyl)-2-[[2,3,6-trifluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 598.53 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyethyl)-2-[[2,3,6-trifluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 156731181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).