5-chloro-6-[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]pyridine-3-carboxylic acid

C24H17Cl2F3N2O6 — CID 59507400

IUPAC5-chloro-6-[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]pyridine-3-carboxylic acid
SMILESC[C@H](c1ccc(Oc2ncc(C(=O)O)cc2Cl)cc1Cl)[C@@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F
InChIInChI=1S/C24H17Cl2F3N2O6/c1-11(23(35,24(27,28)29)13-3-6-19-18(8-13)31(2)22(34)37-19)15-5-4-14(9-16(15)25)36-20-17(26)7-12(10-30-20)21(32)33/h3-11,35H,1-2H3,(H,32,33)/t11-,23-/m1/s1
InChIKeyRWPRNIXHWJBCCV-QVQLBTGDSA-N
MW557.31 g/mol
LogP5.88
Rot. Bonds6

About 5-chloro-6-[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]pyridine-3-carboxylic acid

5-chloro-6-[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]pyridine-3-carboxylic acid (PubChem CID 59507400) has the molecular formula C24H17Cl2F3N2O6 and a molecular weight of 557.31 g/mol. Its IUPAC name is 5-chloro-6-[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]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[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]pyridine-3-carboxylic acid
PubChem CID59507400
Molecular FormulaC24H17Cl2F3N2O6
Molecular Weight557.31 g/mol
Exact Mass556.04
IUPAC Name5-chloro-6-[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]pyridine-3-carboxylic acid
SMILESC[C@H](c1ccc(Oc2ncc(C(=O)O)cc2Cl)cc1Cl)[C@@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F
InChIInChI=1S/C24H17Cl2F3N2O6/c1-11(23(35,24(27,28)29)13-3-6-19-18(8-13)31(2)22(34)37-19)15-5-4-14(9-16(15)25)36-20-17(26)7-12(10-30-20)21(32)33/h3-11,35H,1-2H3,(H,32,33)/t11-,23-/m1/s1
InChIKeyRWPRNIXHWJBCCV-QVQLBTGDSA-N
XLogP5.88
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.31
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-chloro-6-[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]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[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]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[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]pyridine-3-carboxylic acid (CID 59507400) is 5-chloro-6-[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]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[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]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[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]pyridine-3-carboxylic acid is C[C@H](c1ccc(Oc2ncc(C(=O)O)cc2Cl)cc1Cl)[C@@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F.
What is the InChIKey of 5-chloro-6-[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]pyridine-3-carboxylic acid?
The InChIKey is RWPRNIXHWJBCCV-QVQLBTGDSA-N. The full InChI is InChI=1S/C24H17Cl2F3N2O6/c1-11(23(35,24(27,28)29)13-3-6-19-18(8-13)31(2)22(34)37-19)15-5-4-14(9-16(15)25)36-20-17(26)7-12(10-30-20)21(32)33/h3-11,35H,1-2H3,(H,32,33)/t11-,23-/m1/s1.
What are the key properties of 5-chloro-6-[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]pyridine-3-carboxylic acid?
5-chloro-6-[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]pyridine-3-carboxylic acid has a molecular weight of 557.31 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[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]pyridine-3-carboxylic acid is sourced from PubChem (CID 59507400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).