2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-6-(trifluoromethyl)pyridine-3-carboxylic acid

C26H20ClF6N3O5 — CID 59507335

About 2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 59507335) has the molecular formula C26H20ClF6N3O5 and a molecular weight of 603.90 g/mol. Its IUPAC name is 2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-6-(trifluoromethyl)pyridine-3-carboxylic acid
• PubChem CID: 59507335
• Molecular Formula: C26H20ClF6N3O5
• Molecular Weight: 603.90 g/mol
• Exact Mass: 603.10
• IUPAC Name: 2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-6-(trifluoromethyl)pyridine-3-carboxylic acid
• SMILES: C[C@H](c1ccc(Oc2nc(C(F)(F)F)ccc2C(=O)O)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
• InChI: InChI=1S/C26H20ClF6N3O5/c1-12(24(40,26(31,32)33)13-4-8-18-19(10-13)36(3)23(39)35(18)2)15-6-5-14(11-17(15)27)41-21-16(22(37)38)7-9-20(34-21)25(28,29)30/h4-12,40H,1-3H3,(H,37,38)/t12-,24-/m1/s1
• InChIKey: SWWCOOZOXXDMSK-OIRASMEMSA-N
• XLogP: 5.99
• TPSA: 106.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.90
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-6-(trifluoromethyl)pyridine-3-carboxylic acid?

The IUPAC name of 2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 59507335) is 2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-6-(trifluoromethyl)pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-6-(trifluoromethyl)pyridine-3-carboxylic acid?

The canonical SMILES for 2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-6-(trifluoromethyl)pyridine-3-carboxylic acid is C[C@H](c1ccc(Oc2nc(C(F)(F)F)ccc2C(=O)O)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F.

What is the InChIKey of 2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-6-(trifluoromethyl)pyridine-3-carboxylic acid?

The InChIKey is SWWCOOZOXXDMSK-OIRASMEMSA-N. The full InChI is InChI=1S/C26H20ClF6N3O5/c1-12(24(40,26(31,32)33)13-4-8-18-19(10-13)36(3)23(39)35(18)2)15-6-5-14(11-17(15)27)41-21-16(22(37)38)7-9-20(34-21)25(28,29)30/h4-12,40H,1-3H3,(H,37,38)/t12-,24-/m1/s1.

What are the key properties of 2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-6-(trifluoromethyl)pyridine-3-carboxylic acid?

2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 603.90 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 59507335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).