4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carboxylic acid

C22H16ClF3N2O4 — CID 58674483

IUPAC4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carboxylic acid
SMILESO=C(CCc1ccc(Oc2ccnc(C(=O)O)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H16ClF3N2O4/c23-18-7-4-14(11-17(18)22(24,25)26)28-20(29)8-3-13-1-5-15(6-2-13)32-16-9-10-27-19(12-16)21(30)31/h1-2,4-7,9-12H,3,8H2,(H,28,29)(H,30,31)
InChIKeyHKWRJRMMIOWBPP-UHFFFAOYSA-N
MW464.83 g/mol
LogP5.82
Rot. Bonds7

About 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carboxylic acid

4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carboxylic acid (PubChem CID 58674483) has the molecular formula C22H16ClF3N2O4 and a molecular weight of 464.83 g/mol. Its IUPAC name is 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carboxylic acid
PubChem CID58674483
Molecular FormulaC22H16ClF3N2O4
Molecular Weight464.83 g/mol
Exact Mass464.08
IUPAC Name4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carboxylic acid
SMILESO=C(CCc1ccc(Oc2ccnc(C(=O)O)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H16ClF3N2O4/c23-18-7-4-14(11-17(18)22(24,25)26)28-20(29)8-3-13-1-5-15(6-2-13)32-16-9-10-27-19(12-16)21(30)31/h1-2,4-7,9-12H,3,8H2,(H,28,29)(H,30,31)
InChIKeyHKWRJRMMIOWBPP-UHFFFAOYSA-N
XLogP5.82
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.83
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carboxylic acid (CID 58674483) is 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carboxylic acid is O=C(CCc1ccc(Oc2ccnc(C(=O)O)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carboxylic acid?
The InChIKey is HKWRJRMMIOWBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2O4/c23-18-7-4-14(11-17(18)22(24,25)26)28-20(29)8-3-13-1-5-15(6-2-13)32-16-9-10-27-19(12-16)21(30)31/h1-2,4-7,9-12H,3,8H2,(H,28,29)(H,30,31).
What are the key properties of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carboxylic acid?
4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carboxylic acid has a molecular weight of 464.83 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 58674483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).