4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-fluorophenoxy]pyridine-2-carboxylic acid

C22H14ClF4NO4 — CID 157177995

IUPAC4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-fluorophenoxy]pyridine-2-carboxylic acid
SMILESO=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Cc1ccc(Oc2ccnc(C(=O)O)c2)cc1F
InChIInChI=1S/C22H14ClF4NO4/c23-18-4-1-12(8-17(18)22(25,26)27)7-14(29)9-13-2-3-15(10-19(13)24)32-16-5-6-28-20(11-16)21(30)31/h1-6,8,10-11H,7,9H2,(H,30,31)
InChIKeyVVYWKWDCPFKPLC-UHFFFAOYSA-N
MW467.80 g/mol
LogP5.74
Rot. Bonds7

About 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-fluorophenoxy]pyridine-2-carboxylic acid

4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-fluorophenoxy]pyridine-2-carboxylic acid (PubChem CID 157177995) has the molecular formula C22H14ClF4NO4 and a molecular weight of 467.80 g/mol. Its IUPAC name is 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-fluorophenoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-fluorophenoxy]pyridine-2-carboxylic acid
PubChem CID157177995
Molecular FormulaC22H14ClF4NO4
Molecular Weight467.80 g/mol
Exact Mass467.05
IUPAC Name4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-fluorophenoxy]pyridine-2-carboxylic acid
SMILESO=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Cc1ccc(Oc2ccnc(C(=O)O)c2)cc1F
InChIInChI=1S/C22H14ClF4NO4/c23-18-4-1-12(8-17(18)22(25,26)27)7-14(29)9-13-2-3-15(10-19(13)24)32-16-5-6-28-20(11-16)21(30)31/h1-6,8,10-11H,7,9H2,(H,30,31)
InChIKeyVVYWKWDCPFKPLC-UHFFFAOYSA-N
XLogP5.74
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.80
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-fluorophenoxy]pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-fluorophenoxy]pyridine-2-carboxylic acid (CID 157177995) is 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-fluorophenoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-fluorophenoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-fluorophenoxy]pyridine-2-carboxylic acid is O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Cc1ccc(Oc2ccnc(C(=O)O)c2)cc1F.
What is the InChIKey of 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-fluorophenoxy]pyridine-2-carboxylic acid?
The InChIKey is VVYWKWDCPFKPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4NO4/c23-18-4-1-12(8-17(18)22(25,26)27)7-14(29)9-13-2-3-15(10-19(13)24)32-16-5-6-28-20(11-16)21(30)31/h1-6,8,10-11H,7,9H2,(H,30,31).
What are the key properties of 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-fluorophenoxy]pyridine-2-carboxylic acid?
4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-fluorophenoxy]pyridine-2-carboxylic acid has a molecular weight of 467.80 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-fluorophenoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 157177995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).