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

C22H16ClF4NO4 — CID 59508625

IUPAC4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
SMILESC[C@@H](c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)[C@](O)(c1ccc(=O)[nH]c1)C(F)(F)F
InChIInChI=1S/C22H16ClF4NO4/c1-11(21(32,22(25,26)27)14-4-7-19(29)28-10-14)15-5-2-12(8-17(15)23)13-3-6-16(20(30)31)18(24)9-13/h2-11,32H,1H3,(H,28,29)(H,30,31)/t11-,21-/m0/s1
InChIKeyMZNCDWNCNMXBIM-MQJDWESPSA-N
MW469.82 g/mol
LogP5.09
Rot. Bonds5

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

4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid (PubChem CID 59508625) has the molecular formula C22H16ClF4NO4 and a molecular weight of 469.82 g/mol. Its IUPAC name is 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
PubChem CID59508625
Molecular FormulaC22H16ClF4NO4
Molecular Weight469.82 g/mol
Exact Mass469.07
IUPAC Name4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
SMILESC[C@@H](c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)[C@](O)(c1ccc(=O)[nH]c1)C(F)(F)F
InChIInChI=1S/C22H16ClF4NO4/c1-11(21(32,22(25,26)27)14-4-7-19(29)28-10-14)15-5-2-12(8-17(15)23)13-3-6-16(20(30)31)18(24)9-13/h2-11,32H,1H3,(H,28,29)(H,30,31)/t11-,21-/m0/s1
InChIKeyMZNCDWNCNMXBIM-MQJDWESPSA-N
XLogP5.09
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.82
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(6-oxo-1H-pyridin-3-yl)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-(6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid (CID 59508625) is 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(6-oxo-1H-pyridin-3-yl)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-(6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid is C[C@@H](c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)[C@](O)(c1ccc(=O)[nH]c1)C(F)(F)F.
What is the InChIKey of 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?
The InChIKey is MZNCDWNCNMXBIM-MQJDWESPSA-N. The full InChI is InChI=1S/C22H16ClF4NO4/c1-11(21(32,22(25,26)27)14-4-7-19(29)28-10-14)15-5-2-12(8-17(15)23)13-3-6-16(20(30)31)18(24)9-13/h2-11,32H,1H3,(H,28,29)(H,30,31)/t11-,21-/m0/s1.
What are the key properties of 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?
4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid has a molecular weight of 469.82 g/mol, XLogP of 5.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 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-(6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 59508625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).