3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid

C23H19ClF3NO4 — CID 57421274

IUPAC3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
SMILESCOc1ccc(C(C)C(O)(c2ccnc(-c3cccc(C(=O)O)c3)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H19ClF3NO4/c1-13(18-7-6-17(32-2)12-19(18)24)22(31,23(25,26)27)16-8-9-28-20(11-16)14-4-3-5-15(10-14)21(29)30/h3-13,31H,1-2H3,(H,29,30)
InChIKeyJFPBHQTWJWUYIK-UHFFFAOYSA-N
MW465.86 g/mol
LogP5.66
Rot. Bonds6

About 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid

3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid (PubChem CID 57421274) has the molecular formula C23H19ClF3NO4 and a molecular weight of 465.86 g/mol. Its IUPAC name is 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
PubChem CID57421274
Molecular FormulaC23H19ClF3NO4
Molecular Weight465.86 g/mol
Exact Mass465.10
IUPAC Name3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
SMILESCOc1ccc(C(C)C(O)(c2ccnc(-c3cccc(C(=O)O)c3)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H19ClF3NO4/c1-13(18-7-6-17(32-2)12-19(18)24)22(31,23(25,26)27)16-8-9-28-20(11-16)14-4-3-5-15(10-14)21(29)30/h3-13,31H,1-2H3,(H,29,30)
InChIKeyJFPBHQTWJWUYIK-UHFFFAOYSA-N
XLogP5.66
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.86
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid (CID 57421274) is 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid is COc1ccc(C(C)C(O)(c2ccnc(-c3cccc(C(=O)O)c3)c2)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
The InChIKey is JFPBHQTWJWUYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3NO4/c1-13(18-7-6-17(32-2)12-19(18)24)22(31,23(25,26)27)16-8-9-28-20(11-16)14-4-3-5-15(10-14)21(29)30/h3-13,31H,1-2H3,(H,29,30).
What are the key properties of 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid has a molecular weight of 465.86 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 57421274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).