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

C23H18ClF4NO4 — CID 59508558

IUPAC4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoic acid
SMILESC[C@@H](c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)[C@](O)(c1ccc(=O)n(C)c1)C(F)(F)F
InChIInChI=1S/C23H18ClF4NO4/c1-12(22(33,23(26,27)28)15-5-8-20(30)29(2)11-15)16-6-3-13(9-18(16)24)14-4-7-17(21(31)32)19(25)10-14/h3-12,33H,1-2H3,(H,31,32)/t12-,22-/m0/s1
InChIKeyOBKZWVQOVKAKBS-YTEVENLXSA-N
MW483.85 g/mol
LogP5.10
Rot. Bonds5

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

4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoic acid (PubChem CID 59508558) has the molecular formula C23H18ClF4NO4 and a molecular weight of 483.85 g/mol. Its IUPAC name is 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoic acid
PubChem CID59508558
Molecular FormulaC23H18ClF4NO4
Molecular Weight483.85 g/mol
Exact Mass483.09
IUPAC Name4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoic acid
SMILESC[C@@H](c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)[C@](O)(c1ccc(=O)n(C)c1)C(F)(F)F
InChIInChI=1S/C23H18ClF4NO4/c1-12(22(33,23(26,27)28)15-5-8-20(30)29(2)11-15)16-6-3-13(9-18(16)24)14-4-7-17(21(31)32)19(25)10-14/h3-12,33H,1-2H3,(H,31,32)/t12-,22-/m0/s1
InChIKeyOBKZWVQOVKAKBS-YTEVENLXSA-N
XLogP5.10
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.85
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoic acid (CID 59508558) is 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoic acid is C[C@@H](c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)[C@](O)(c1ccc(=O)n(C)c1)C(F)(F)F.
What is the InChIKey of 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoic acid?
The InChIKey is OBKZWVQOVKAKBS-YTEVENLXSA-N. The full InChI is InChI=1S/C23H18ClF4NO4/c1-12(22(33,23(26,27)28)15-5-8-20(30)29(2)11-15)16-6-3-13(9-18(16)24)14-4-7-17(21(31)32)19(25)10-14/h3-12,33H,1-2H3,(H,31,32)/t12-,22-/m0/s1.
What are the key properties of 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoic acid?
4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoic acid has a molecular weight of 483.85 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 59508558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).