5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carboxylic acid

C22H18ClF3N2O3 — CID 46940286

IUPAC5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carboxylic acid
SMILESCc1cc(C(O)(C(C)c2ccc(-c3ccc(C(=O)O)nc3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C22H18ClF3N2O3/c1-12-9-16(7-8-27-12)21(31,22(24,25)26)13(2)17-5-3-14(10-18(17)23)15-4-6-19(20(29)30)28-11-15/h3-11,13,31H,1-2H3,(H,29,30)
InChIKeyJFGFSZYDSCXMNR-UHFFFAOYSA-N
MW450.84 g/mol
LogP5.36
Rot. Bonds5

About 5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carboxylic acid

5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carboxylic acid (PubChem CID 46940286) has the molecular formula C22H18ClF3N2O3 and a molecular weight of 450.84 g/mol. Its IUPAC name is 5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carboxylic acid
PubChem CID46940286
Molecular FormulaC22H18ClF3N2O3
Molecular Weight450.84 g/mol
Exact Mass450.10
IUPAC Name5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carboxylic acid
SMILESCc1cc(C(O)(C(C)c2ccc(-c3ccc(C(=O)O)nc3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C22H18ClF3N2O3/c1-12-9-16(7-8-27-12)21(31,22(24,25)26)13(2)17-5-3-14(10-18(17)23)15-4-6-19(20(29)30)28-11-15/h3-11,13,31H,1-2H3,(H,29,30)
InChIKeyJFGFSZYDSCXMNR-UHFFFAOYSA-N
XLogP5.36
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.84
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carboxylic acid (CID 46940286) is 5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carboxylic acid is Cc1cc(C(O)(C(C)c2ccc(-c3ccc(C(=O)O)nc3)cc2Cl)C(F)(F)F)ccn1.
What is the InChIKey of 5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is JFGFSZYDSCXMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O3/c1-12-9-16(7-8-27-12)21(31,22(24,25)26)13(2)17-5-3-14(10-18(17)23)15-4-6-19(20(29)30)28-11-15/h3-11,13,31H,1-2H3,(H,29,30).
What are the key properties of 5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carboxylic acid?
5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 450.84 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 46940286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).