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

C23H19ClF3NO4 — CID 59508606

IUPAC2-[4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid
SMILESC[C@@H](c1ccc(-c2ccc(CC(=O)O)cc2)cc1Cl)[C@](O)(c1ccc(=O)[nH]c1)C(F)(F)F
InChIInChI=1S/C23H19ClF3NO4/c1-13(22(32,23(25,26)27)17-7-9-20(29)28-12-17)18-8-6-16(11-19(18)24)15-4-2-14(3-5-15)10-21(30)31/h2-9,11-13,32H,10H2,1H3,(H,28,29)(H,30,31)/t13-,22-/m0/s1
InChIKeyLJSCGQQSCBMMBS-XMHCIUCPSA-N
MW465.86 g/mol
LogP4.88
Rot. Bonds6

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

2-[4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid (PubChem CID 59508606) has the molecular formula C23H19ClF3NO4 and a molecular weight of 465.86 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid
PubChem CID59508606
Molecular FormulaC23H19ClF3NO4
Molecular Weight465.86 g/mol
Exact Mass465.10
IUPAC Name2-[4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid
SMILESC[C@@H](c1ccc(-c2ccc(CC(=O)O)cc2)cc1Cl)[C@](O)(c1ccc(=O)[nH]c1)C(F)(F)F
InChIInChI=1S/C23H19ClF3NO4/c1-13(22(32,23(25,26)27)17-7-9-20(29)28-12-17)18-8-6-16(11-19(18)24)15-4-2-14(3-5-15)10-21(30)31/h2-9,11-13,32H,10H2,1H3,(H,28,29)(H,30,31)/t13-,22-/m0/s1
InChIKeyLJSCGQQSCBMMBS-XMHCIUCPSA-N
XLogP4.88
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.86
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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-(6-oxo-1H-pyridin-3-yl)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-(6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid (CID 59508606) is 2-[4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(6-oxo-1H-pyridin-3-yl)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-(6-oxo-1H-pyridin-3-yl)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-(6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid is C[C@@H](c1ccc(-c2ccc(CC(=O)O)cc2)cc1Cl)[C@](O)(c1ccc(=O)[nH]c1)C(F)(F)F.
What is the InChIKey of 2-[4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid?
The InChIKey is LJSCGQQSCBMMBS-XMHCIUCPSA-N. The full InChI is InChI=1S/C23H19ClF3NO4/c1-13(22(32,23(25,26)27)17-7-9-20(29)28-12-17)18-8-6-16(11-19(18)24)15-4-2-14(3-5-15)10-21(30)31/h2-9,11-13,32H,10H2,1H3,(H,28,29)(H,30,31)/t13-,22-/m0/s1.
What are the key properties of 2-[4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid?
2-[4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid has a molecular weight of 465.86 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 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-(6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 59508606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).