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

C25H21ClF3N3O4 — CID 46927159

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

5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]pyridine-2-carboxylic acid (PubChem CID 46927159) has the molecular formula C25H21ClF3N3O4 and a molecular weight of 519.91 g/mol. Its IUPAC name is 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]pyridine-2-carboxylic acid
• PubChem CID: 46927159
• Molecular Formula: C25H21ClF3N3O4
• Molecular Weight: 519.91 g/mol
• Exact Mass: 519.12
• IUPAC Name: 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]pyridine-2-carboxylic acid
• SMILES: C[C@H](c1ccc(-c2ccc(C(=O)O)nc2)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
• InChI: InChI=1S/C25H21ClF3N3O4/c1-13(17-7-4-14(10-18(17)26)15-5-8-19(22(33)34)30-12-15)24(36,25(27,28)29)16-6-9-20-21(11-16)32(3)23(35)31(20)2/h4-13,36H,1-3H3,(H,33,34)/t13-,24-/m1/s1
• InChIKey: ONSFEYMVCBLJRA-YEBMWUKDSA-N
• XLogP: 4.84
• TPSA: 97.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.91
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]pyridine-2-carboxylic acid (CID 46927159) is 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]pyridine-2-carboxylic acid.

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

The canonical SMILES for 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]pyridine-2-carboxylic acid is C[C@H](c1ccc(-c2ccc(C(=O)O)nc2)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F.

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

The InChIKey is ONSFEYMVCBLJRA-YEBMWUKDSA-N. The full InChI is InChI=1S/C25H21ClF3N3O4/c1-13(17-7-4-14(10-18(17)26)15-5-8-19(22(33)34)30-12-15)24(36,25(27,28)29)16-6-9-20-21(11-16)32(3)23(35)31(20)2/h4-13,36H,1-3H3,(H,33,34)/t13-,24-/m1/s1.

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

5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 519.91 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 46927159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).