5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoic acid

C23H18ClF4NO5 — CID 59508757

IUPAC5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoic acid
SMILESC[C@@H](c1cc(Oc2ccc(F)c(C(=O)O)c2)ccc1Cl)[C@](O)(c1ccc(=O)n(C)c1)C(F)(F)F
InChIInChI=1S/C23H18ClF4NO5/c1-12(22(33,23(26,27)28)13-3-8-20(30)29(2)11-13)16-9-14(4-6-18(16)24)34-15-5-7-19(25)17(10-15)21(31)32/h3-12,33H,1-2H3,(H,31,32)/t12-,22-/m0/s1
InChIKeyIMAKLFJQAXLWRJ-YTEVENLXSA-N
MW499.84 g/mol
LogP5.22
Rot. Bonds6

About 5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoic acid

5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoic acid (PubChem CID 59508757) has the molecular formula C23H18ClF4NO5 and a molecular weight of 499.84 g/mol. Its IUPAC name is 5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoic acid
PubChem CID59508757
Molecular FormulaC23H18ClF4NO5
Molecular Weight499.84 g/mol
Exact Mass499.08
IUPAC Name5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoic acid
SMILESC[C@@H](c1cc(Oc2ccc(F)c(C(=O)O)c2)ccc1Cl)[C@](O)(c1ccc(=O)n(C)c1)C(F)(F)F
InChIInChI=1S/C23H18ClF4NO5/c1-12(22(33,23(26,27)28)13-3-8-20(30)29(2)11-13)16-9-14(4-6-18(16)24)34-15-5-7-19(25)17(10-15)21(31)32/h3-12,33H,1-2H3,(H,31,32)/t12-,22-/m0/s1
InChIKeyIMAKLFJQAXLWRJ-YTEVENLXSA-N
XLogP5.22
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.84
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoic acid?
The IUPAC name of 5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoic acid (CID 59508757) is 5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoic acid?
The canonical SMILES for 5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoic acid is C[C@@H](c1cc(Oc2ccc(F)c(C(=O)O)c2)ccc1Cl)[C@](O)(c1ccc(=O)n(C)c1)C(F)(F)F.
What is the InChIKey of 5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoic acid?
The InChIKey is IMAKLFJQAXLWRJ-YTEVENLXSA-N. The full InChI is InChI=1S/C23H18ClF4NO5/c1-12(22(33,23(26,27)28)13-3-8-20(30)29(2)11-13)16-9-14(4-6-18(16)24)34-15-5-7-19(25)17(10-15)21(31)32/h3-12,33H,1-2H3,(H,31,32)/t12-,22-/m0/s1.
What are the key properties of 5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoic acid?
5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoic acid has a molecular weight of 499.84 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoic acid is sourced from PubChem (CID 59508757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).