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

C24H18ClF3N2O6 — CID 59507320

IUPAC6-[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(Oc2ccc(C(=O)O)cn2)cc1Cl)[C@@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F
InChIInChI=1S/C24H18ClF3N2O6/c1-12(16-6-5-15(10-17(16)25)35-20-8-3-13(11-29-20)21(31)32)23(34,24(26,27)28)14-4-7-19-18(9-14)30(2)22(33)36-19/h3-12,34H,1-2H3,(H,31,32)/t12-,23-/m1/s1
InChIKeyPDJVJERJSQMNAA-SFDCACGMSA-N
MW522.86 g/mol
LogP5.22
Rot. Bonds6

About 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

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 59507320) has the molecular formula C24H18ClF3N2O6 and a molecular weight of 522.86 g/mol. Its IUPAC name is 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 Name6-[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 CID59507320
Molecular FormulaC24H18ClF3N2O6
Molecular Weight522.86 g/mol
Exact Mass522.08
IUPAC Name6-[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(Oc2ccc(C(=O)O)cn2)cc1Cl)[C@@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F
InChIInChI=1S/C24H18ClF3N2O6/c1-12(16-6-5-15(10-17(16)25)35-20-8-3-13(11-29-20)21(31)32)23(34,24(26,27)28)14-4-7-19-18(9-14)30(2)22(33)36-19/h3-12,34H,1-2H3,(H,31,32)/t12-,23-/m1/s1
InChIKeyPDJVJERJSQMNAA-SFDCACGMSA-N
XLogP5.22
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.86
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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

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Frequently Asked Questions

What is the IUPAC name of 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 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 59507320) is 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 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 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(Oc2ccc(C(=O)O)cn2)cc1Cl)[C@@](O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F.
What is the InChIKey of 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 PDJVJERJSQMNAA-SFDCACGMSA-N. The full InChI is InChI=1S/C24H18ClF3N2O6/c1-12(16-6-5-15(10-17(16)25)35-20-8-3-13(11-29-20)21(31)32)23(34,24(26,27)28)14-4-7-19-18(9-14)30(2)22(33)36-19/h3-12,34H,1-2H3,(H,31,32)/t12-,23-/m1/s1.
What are the key properties of 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?
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 522.86 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 59507320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).