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

C23H17ClF3N3O6 — CID 59507443

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

2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylic acid (PubChem CID 59507443) has the molecular formula C23H17ClF3N3O6 and a molecular weight of 523.85 g/mol. Its IUPAC name is 2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylic acid
• PubChem CID: 59507443
• Molecular Formula: C23H17ClF3N3O6
• Molecular Weight: 523.85 g/mol
• Exact Mass: 523.08
• IUPAC Name: 2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylic acid
• SMILES: C[C@H](c1ccc(Oc2ncc(C(=O)O)cn2)cc1Cl)[C@@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F
• InChI: InChI=1S/C23H17ClF3N3O6/c1-11(15-5-4-14(8-16(15)24)35-20-28-9-12(10-29-20)19(31)32)22(34,23(25,26)27)13-3-6-18-17(7-13)30(2)21(33)36-18/h3-11,34H,1-2H3,(H,31,32)/t11-,22-/m1/s1
• InChIKey: VPYMZKPKFNQUAI-RKFFSXRUSA-N
• XLogP: 4.62
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.85
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylic acid (CID 59507443) is 2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylic acid.

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

The canonical SMILES for 2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylic acid is C[C@H](c1ccc(Oc2ncc(C(=O)O)cn2)cc1Cl)[C@@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F.

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

The InChIKey is VPYMZKPKFNQUAI-RKFFSXRUSA-N. The full InChI is InChI=1S/C23H17ClF3N3O6/c1-11(15-5-4-14(8-16(15)24)35-20-28-9-12(10-29-20)19(31)32)22(34,23(25,26)27)13-3-6-18-17(7-13)30(2)21(33)36-18/h3-11,34H,1-2H3,(H,31,32)/t11-,22-/m1/s1.

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

2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylic acid has a molecular weight of 523.85 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 59507443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).