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

C25H21ClF3N3O5 — CID 46927390

About 2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]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]pyridine-3-carboxylic acid (PubChem CID 46927390) has the molecular formula C25H21ClF3N3O5 and a molecular weight of 535.91 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]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]pyridine-3-carboxylic acid
• PubChem CID: 46927390
• Molecular Formula: C25H21ClF3N3O5
• Molecular Weight: 535.91 g/mol
• Exact Mass: 535.11
• 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]pyridine-3-carboxylic acid
• SMILES: C[C@H](c1ccc(Oc2ncccc2C(=O)O)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
• InChI: InChI=1S/C25H21ClF3N3O5/c1-13(16-8-7-15(12-18(16)26)37-21-17(22(33)34)5-4-10-30-21)24(36,25(27,28)29)14-6-9-19-20(11-14)32(3)23(35)31(19)2/h4-13,36H,1-3H3,(H,33,34)/t13-,24-/m1/s1
• InChIKey: JASGYLQRXWEGFZ-YEBMWUKDSA-N
• XLogP: 4.97
• TPSA: 106.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.91
LogP ≤ 5	4.97
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]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]pyridine-3-carboxylic acid (CID 46927390) is 2-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]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]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]pyridine-3-carboxylic acid is C[C@H](c1ccc(Oc2ncccc2C(=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]pyridine-3-carboxylic acid?

The InChIKey is JASGYLQRXWEGFZ-YEBMWUKDSA-N. The full InChI is InChI=1S/C25H21ClF3N3O5/c1-13(16-8-7-15(12-18(16)26)37-21-17(22(33)34)5-4-10-30-21)24(36,25(27,28)29)14-6-9-19-20(11-14)32(3)23(35)31(19)2/h4-13,36H,1-3H3,(H,33,34)/t13-,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]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]pyridine-3-carboxylic acid has a molecular weight of 535.91 g/mol, XLogP of 4.97, 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]pyridine-3-carboxylic acid is sourced from PubChem (CID 46927390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).