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

C23H19ClF3NO3 — CID 46940194

IUPAC3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid
SMILESCc1cc(C(O)(C(C)c2ccc(-c3cccc(C(=O)O)c3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C23H19ClF3NO3/c1-13-10-18(8-9-28-13)22(31,23(25,26)27)14(2)19-7-6-16(12-20(19)24)15-4-3-5-17(11-15)21(29)30/h3-12,14,31H,1-2H3,(H,29,30)
InChIKeyIFGABAUFWISVCM-UHFFFAOYSA-N
MW449.86 g/mol
LogP5.96
Rot. Bonds5

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

3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid (PubChem CID 46940194) has the molecular formula C23H19ClF3NO3 and a molecular weight of 449.86 g/mol. Its IUPAC name is 3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid
PubChem CID46940194
Molecular FormulaC23H19ClF3NO3
Molecular Weight449.86 g/mol
Exact Mass449.10
IUPAC Name3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid
SMILESCc1cc(C(O)(C(C)c2ccc(-c3cccc(C(=O)O)c3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C23H19ClF3NO3/c1-13-10-18(8-9-28-13)22(31,23(25,26)27)14(2)19-7-6-16(12-20(19)24)15-4-3-5-17(11-15)21(29)30/h3-12,14,31H,1-2H3,(H,29,30)
InChIKeyIFGABAUFWISVCM-UHFFFAOYSA-N
XLogP5.96
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.86
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid?
The IUPAC name of 3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid (CID 46940194) is 3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid is Cc1cc(C(O)(C(C)c2ccc(-c3cccc(C(=O)O)c3)cc2Cl)C(F)(F)F)ccn1.
What is the InChIKey of 3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid?
The InChIKey is IFGABAUFWISVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3NO3/c1-13-10-18(8-9-28-13)22(31,23(25,26)27)14(2)19-7-6-16(12-20(19)24)15-4-3-5-17(11-15)21(29)30/h3-12,14,31H,1-2H3,(H,29,30).
What are the key properties of 3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid?
3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid has a molecular weight of 449.86 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 46940194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).