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

C24H21ClF3NO4 — CID 59508598

IUPAC2-[4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid
SMILESC[C@@H](c1ccc(-c2ccc(CC(=O)O)cc2)cc1Cl)[C@](O)(c1ccc(=O)n(C)c1)C(F)(F)F
InChIInChI=1S/C24H21ClF3NO4/c1-14(23(33,24(26,27)28)18-8-10-21(30)29(2)13-18)19-9-7-17(12-20(19)25)16-5-3-15(4-6-16)11-22(31)32/h3-10,12-14,33H,11H2,1-2H3,(H,31,32)/t14-,23-/m0/s1
InChIKeyTZOUPNJNBLUWRM-PSLXWICFSA-N
MW479.88 g/mol
LogP4.89
Rot. Bonds6

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

2-[4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid (PubChem CID 59508598) has the molecular formula C24H21ClF3NO4 and a molecular weight of 479.88 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid
PubChem CID59508598
Molecular FormulaC24H21ClF3NO4
Molecular Weight479.88 g/mol
Exact Mass479.11
IUPAC Name2-[4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid
SMILESC[C@@H](c1ccc(-c2ccc(CC(=O)O)cc2)cc1Cl)[C@](O)(c1ccc(=O)n(C)c1)C(F)(F)F
InChIInChI=1S/C24H21ClF3NO4/c1-14(23(33,24(26,27)28)18-8-10-21(30)29(2)13-18)19-9-7-17(12-20(19)25)16-5-3-15(4-6-16)11-22(31)32/h3-10,12-14,33H,11H2,1-2H3,(H,31,32)/t14-,23-/m0/s1
InChIKeyTZOUPNJNBLUWRM-PSLXWICFSA-N
XLogP4.89
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.88
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid (CID 59508598) is 2-[4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid is C[C@@H](c1ccc(-c2ccc(CC(=O)O)cc2)cc1Cl)[C@](O)(c1ccc(=O)n(C)c1)C(F)(F)F.
What is the InChIKey of 2-[4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid?
The InChIKey is TZOUPNJNBLUWRM-PSLXWICFSA-N. The full InChI is InChI=1S/C24H21ClF3NO4/c1-14(23(33,24(26,27)28)18-8-10-21(30)29(2)13-18)19-9-7-17(12-20(19)25)16-5-3-15(4-6-16)11-22(31)32/h3-10,12-14,33H,11H2,1-2H3,(H,31,32)/t14-,23-/m0/s1.
What are the key properties of 2-[4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid?
2-[4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid has a molecular weight of 479.88 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 59508598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).