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

C25H23ClF3NO3 — CID 46940199

IUPAC4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethyl]benzoic acid
SMILESCc1cc(C(O)(C(C)c2ccc(CCc3ccc(C(=O)O)cc3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C25H23ClF3NO3/c1-15-13-20(11-12-30-15)24(33,25(27,28)29)16(2)21-10-7-18(14-22(21)26)4-3-17-5-8-19(9-6-17)23(31)32/h5-14,16,33H,3-4H2,1-2H3,(H,31,32)
InChIKeyXMJHYBGCLQAZLD-UHFFFAOYSA-N
MW477.91 g/mol
LogP6.08
Rot. Bonds7

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

4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethyl]benzoic acid (PubChem CID 46940199) has the molecular formula C25H23ClF3NO3 and a molecular weight of 477.91 g/mol. Its IUPAC name is 4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethyl]benzoic acid
PubChem CID46940199
Molecular FormulaC25H23ClF3NO3
Molecular Weight477.91 g/mol
Exact Mass477.13
IUPAC Name4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethyl]benzoic acid
SMILESCc1cc(C(O)(C(C)c2ccc(CCc3ccc(C(=O)O)cc3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C25H23ClF3NO3/c1-15-13-20(11-12-30-15)24(33,25(27,28)29)16(2)21-10-7-18(14-22(21)26)4-3-17-5-8-19(9-6-17)23(31)32/h5-14,16,33H,3-4H2,1-2H3,(H,31,32)
InChIKeyXMJHYBGCLQAZLD-UHFFFAOYSA-N
XLogP6.08
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.91
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethyl]benzoic acid (CID 46940199) is 4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethyl]benzoic acid is Cc1cc(C(O)(C(C)c2ccc(CCc3ccc(C(=O)O)cc3)cc2Cl)C(F)(F)F)ccn1.
What is the InChIKey of 4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethyl]benzoic acid?
The InChIKey is XMJHYBGCLQAZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3NO3/c1-15-13-20(11-12-30-15)24(33,25(27,28)29)16(2)21-10-7-18(14-22(21)26)4-3-17-5-8-19(9-6-17)23(31)32/h5-14,16,33H,3-4H2,1-2H3,(H,31,32).
What are the key properties of 4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethyl]benzoic acid?
4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethyl]benzoic acid has a molecular weight of 477.91 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 46940199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).