6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid

C26H19ClF6N2O6 — CID 59507390

IUPAC6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESC[C@H](c1ccc(Oc2ccc(C(=O)O)c(C(F)(F)F)n2)cc1Cl)[C@@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
InChIInChI=1S/C26H19ClF6N2O6/c1-12(24(39,26(31,32)33)13-3-7-19-18(9-13)35(2)21(36)11-40-19)15-5-4-14(10-17(15)27)41-20-8-6-16(23(37)38)22(34-20)25(28,29)30/h3-10,12,39H,11H2,1-2H3,(H,37,38)/t12-,24-/m1/s1
InChIKeyMXPMZFRXIANQSL-OIRASMEMSA-N
MW604.89 g/mol
LogP6.15
Rot. Bonds6

About 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid

6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 59507390) has the molecular formula C26H19ClF6N2O6 and a molecular weight of 604.89 g/mol. Its IUPAC name is 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID59507390
Molecular FormulaC26H19ClF6N2O6
Molecular Weight604.89 g/mol
Exact Mass604.08
IUPAC Name6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESC[C@H](c1ccc(Oc2ccc(C(=O)O)c(C(F)(F)F)n2)cc1Cl)[C@@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
InChIInChI=1S/C26H19ClF6N2O6/c1-12(24(39,26(31,32)33)13-3-7-19-18(9-13)35(2)21(36)11-40-19)15-5-4-14(10-17(15)27)41-20-8-6-16(23(37)38)22(34-20)25(28,29)30/h3-10,12,39H,11H2,1-2H3,(H,37,38)/t12-,24-/m1/s1
InChIKeyMXPMZFRXIANQSL-OIRASMEMSA-N
XLogP6.15
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.89
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)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-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 59507390) is 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid is C[C@H](c1ccc(Oc2ccc(C(=O)O)c(C(F)(F)F)n2)cc1Cl)[C@@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F.
What is the InChIKey of 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is MXPMZFRXIANQSL-OIRASMEMSA-N. The full InChI is InChI=1S/C26H19ClF6N2O6/c1-12(24(39,26(31,32)33)13-3-7-19-18(9-13)35(2)21(36)11-40-19)15-5-4-14(10-17(15)27)41-20-8-6-16(23(37)38)22(34-20)25(28,29)30/h3-10,12,39H,11H2,1-2H3,(H,37,38)/t12-,24-/m1/s1.
What are the key properties of 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid?
6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 604.89 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 59507390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).