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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(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
SMILESCOCCn1c(Cc2c(F)cc(-c3ncc(F)c(OCc4ccc(C)cc4F)n3)c(F)c2F)nc2ccc(C(=O)O)cc21
InChIInChI=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)
InChIKeyXWLICMHTPKJSBD-UHFFFAOYSA-N
MW598.53 g/mol
LogP6.01
Rot. Bonds10

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 Name3-(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 CID156731181
Molecular FormulaC30H23F5N4O4
Molecular Weight598.53 g/mol
Exact Mass598.16
IUPAC Name3-(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
SMILESCOCCn1c(Cc2c(F)cc(-c3ncc(F)c(OCc4ccc(C)cc4F)n3)c(F)c2F)nc2ccc(C(=O)O)cc21
InChIInChI=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)
InChIKeyXWLICMHTPKJSBD-UHFFFAOYSA-N
XLogP6.01
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.53
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).

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