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

C24H21ClF3NO3 — CID 46940196

IUPAC2-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid
SMILESCc1cc(C(O)(C(C)c2ccc(-c3cccc(CC(=O)O)c3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C24H21ClF3NO3/c1-14-10-19(8-9-29-14)23(32,24(26,27)28)15(2)20-7-6-18(13-21(20)25)17-5-3-4-16(11-17)12-22(30)31/h3-11,13,15,32H,12H2,1-2H3,(H,30,31)
InChIKeyNIOFKRHZVUDNHQ-UHFFFAOYSA-N
MW463.88 g/mol
LogP5.89
Rot. Bonds6

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

2-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid (PubChem CID 46940196) has the molecular formula C24H21ClF3NO3 and a molecular weight of 463.88 g/mol. Its IUPAC name is 2-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid
PubChem CID46940196
Molecular FormulaC24H21ClF3NO3
Molecular Weight463.88 g/mol
Exact Mass463.12
IUPAC Name2-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid
SMILESCc1cc(C(O)(C(C)c2ccc(-c3cccc(CC(=O)O)c3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C24H21ClF3NO3/c1-14-10-19(8-9-29-14)23(32,24(26,27)28)15(2)20-7-6-18(13-21(20)25)17-5-3-4-16(11-17)12-22(30)31/h3-11,13,15,32H,12H2,1-2H3,(H,30,31)
InChIKeyNIOFKRHZVUDNHQ-UHFFFAOYSA-N
XLogP5.89
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.88
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid (CID 46940196) is 2-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid is Cc1cc(C(O)(C(C)c2ccc(-c3cccc(CC(=O)O)c3)cc2Cl)C(F)(F)F)ccn1.
What is the InChIKey of 2-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid?
The InChIKey is NIOFKRHZVUDNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3NO3/c1-14-10-19(8-9-29-14)23(32,24(26,27)28)15(2)20-7-6-18(13-21(20)25)17-5-3-4-16(11-17)12-22(30)31/h3-11,13,15,32H,12H2,1-2H3,(H,30,31).
What are the key properties of 2-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid?
2-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid has a molecular weight of 463.88 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 46940196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).