5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-3-carboxylic acid

C24H18ClF3N2O5 — CID 59507339

About 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-3-carboxylic acid

5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-3-carboxylic acid (PubChem CID 59507339) has the molecular formula C24H18ClF3N2O5 and a molecular weight of 506.86 g/mol. Its IUPAC name is 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-3-carboxylic acid
• PubChem CID: 59507339
• Molecular Formula: C24H18ClF3N2O5
• Molecular Weight: 506.86 g/mol
• Exact Mass: 506.09
• IUPAC Name: 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-3-carboxylic acid
• SMILES: C[C@H](c1ccc(-c2cncc(C(=O)O)c2)cc1Cl)[C@@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F
• InChI: InChI=1S/C24H18ClF3N2O5/c1-12(17-5-3-13(8-18(17)25)14-7-15(21(31)32)11-29-10-14)23(34,24(26,27)28)16-4-6-20-19(9-16)30(2)22(33)35-20/h3-12,34H,1-2H3,(H,31,32)/t12-,23-/m1/s1
• InChIKey: VUEZFSZNRJCNTH-SFDCACGMSA-N
• XLogP: 5.10
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.86
LogP ≤ 5	5.10
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)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-3-carboxylic acid (CID 59507339) is 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-3-carboxylic acid is C[C@H](c1ccc(-c2cncc(C(=O)O)c2)cc1Cl)[C@@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F.

What is the InChIKey of 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-3-carboxylic acid?

The InChIKey is VUEZFSZNRJCNTH-SFDCACGMSA-N. The full InChI is InChI=1S/C24H18ClF3N2O5/c1-12(17-5-3-13(8-18(17)25)14-7-15(21(31)32)11-29-10-14)23(34,24(26,27)28)16-4-6-20-19(9-16)30(2)22(33)35-20/h3-12,34H,1-2H3,(H,31,32)/t12-,23-/m1/s1.

What are the key properties of 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-3-carboxylic acid?

5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 506.86 g/mol, XLogP of 5.10, 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)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59507339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).