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

C23H19ClF3NO4 — CID 68730799

IUPAC4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
SMILESCOc1ccc(C(CO)C(c2ccnc(-c3ccc(C(=O)O)cc3)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H19ClF3NO4/c1-32-16-6-7-17(19(24)11-16)18(12-29)21(23(25,26)27)15-8-9-28-20(10-15)13-2-4-14(5-3-13)22(30)31/h2-11,18,21,29H,12H2,1H3,(H,30,31)
InChIKeyWGKIWDFEVRNIEZ-UHFFFAOYSA-N
MW465.86 g/mol
LogP5.53
Rot. Bonds7

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

4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid (PubChem CID 68730799) has the molecular formula C23H19ClF3NO4 and a molecular weight of 465.86 g/mol. Its IUPAC name is 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
PubChem CID68730799
Molecular FormulaC23H19ClF3NO4
Molecular Weight465.86 g/mol
Exact Mass465.10
IUPAC Name4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
SMILESCOc1ccc(C(CO)C(c2ccnc(-c3ccc(C(=O)O)cc3)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H19ClF3NO4/c1-32-16-6-7-17(19(24)11-16)18(12-29)21(23(25,26)27)15-8-9-28-20(10-15)13-2-4-14(5-3-13)22(30)31/h2-11,18,21,29H,12H2,1H3,(H,30,31)
InChIKeyWGKIWDFEVRNIEZ-UHFFFAOYSA-N
XLogP5.53
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.86
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid (CID 68730799) is 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid is COc1ccc(C(CO)C(c2ccnc(-c3ccc(C(=O)O)cc3)c2)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
The InChIKey is WGKIWDFEVRNIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3NO4/c1-32-16-6-7-17(19(24)11-16)18(12-29)21(23(25,26)27)15-8-9-28-20(10-15)13-2-4-14(5-3-13)22(30)31/h2-11,18,21,29H,12H2,1H3,(H,30,31).
What are the key properties of 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid has a molecular weight of 465.86 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 68730799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).