2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylic acid

C23H20ClF3N2O4 — CID 59508633

IUPAC2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylic acid
SMILESCc1cc(C(O)(C(C)c2ccc(OCc3cc(C(=O)O)ccn3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C23H20ClF3N2O4/c1-13-9-16(6-8-28-13)22(32,23(25,26)27)14(2)19-4-3-18(11-20(19)24)33-12-17-10-15(21(30)31)5-7-29-17/h3-11,14,32H,12H2,1-2H3,(H,30,31)
InChIKeyIGBLRYJAGSVTLZ-UHFFFAOYSA-N
MW480.87 g/mol
LogP5.27
Rot. Bonds7

About 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylic acid

2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylic acid (PubChem CID 59508633) has the molecular formula C23H20ClF3N2O4 and a molecular weight of 480.87 g/mol. Its IUPAC name is 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylic acid
PubChem CID59508633
Molecular FormulaC23H20ClF3N2O4
Molecular Weight480.87 g/mol
Exact Mass480.11
IUPAC Name2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylic acid
SMILESCc1cc(C(O)(C(C)c2ccc(OCc3cc(C(=O)O)ccn3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C23H20ClF3N2O4/c1-13-9-16(6-8-28-13)22(32,23(25,26)27)14(2)19-4-3-18(11-20(19)24)33-12-17-10-15(21(30)31)5-7-29-17/h3-11,14,32H,12H2,1-2H3,(H,30,31)
InChIKeyIGBLRYJAGSVTLZ-UHFFFAOYSA-N
XLogP5.27
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.87
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylic acid (CID 59508633) is 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylic acid is Cc1cc(C(O)(C(C)c2ccc(OCc3cc(C(=O)O)ccn3)cc2Cl)C(F)(F)F)ccn1.
What is the InChIKey of 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylic acid?
The InChIKey is IGBLRYJAGSVTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N2O4/c1-13-9-16(6-8-28-13)22(32,23(25,26)27)14(2)19-4-3-18(11-20(19)24)33-12-17-10-15(21(30)31)5-7-29-17/h3-11,14,32H,12H2,1-2H3,(H,30,31).
What are the key properties of 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylic acid?
2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylic acid has a molecular weight of 480.87 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 59508633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).