tert-butyl 3-[4-[2-hydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate

C25H24F3NO3 — CID 159460523

IUPACtert-butyl 3-[4-[2-hydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cc(-c2cc(-c3cccc(C(F)(F)F)c3)ccc2O)ccn1
InChIInChI=1S/C25H24F3NO3/c1-24(2,3)32-23(31)10-8-20-14-18(11-12-29-20)21-15-17(7-9-22(21)30)16-5-4-6-19(13-16)25(26,27)28/h4-7,9,11-15,30H,8,10H2,1-3H3
InChIKeyLUNOOUDQDPECLU-UHFFFAOYSA-N
MW443.47 g/mol
LogP6.41
Rot. Bonds5

About tert-butyl 3-[4-[2-hydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate

tert-butyl 3-[4-[2-hydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate (PubChem CID 159460523) has the molecular formula C25H24F3NO3 and a molecular weight of 443.47 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-hydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-hydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate
PubChem CID159460523
Molecular FormulaC25H24F3NO3
Molecular Weight443.47 g/mol
Exact Mass443.17
IUPAC Nametert-butyl 3-[4-[2-hydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cc(-c2cc(-c3cccc(C(F)(F)F)c3)ccc2O)ccn1
InChIInChI=1S/C25H24F3NO3/c1-24(2,3)32-23(31)10-8-20-14-18(11-12-29-20)21-15-17(7-9-22(21)30)16-5-4-6-19(13-16)25(26,27)28/h4-7,9,11-15,30H,8,10H2,1-3H3
InChIKeyLUNOOUDQDPECLU-UHFFFAOYSA-N
XLogP6.41
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-hydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate?
The IUPAC name of tert-butyl 3-[4-[2-hydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate (CID 159460523) is tert-butyl 3-[4-[2-hydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[2-hydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[2-hydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate is CC(C)(C)OC(=O)CCc1cc(-c2cc(-c3cccc(C(F)(F)F)c3)ccc2O)ccn1.
What is the InChIKey of tert-butyl 3-[4-[2-hydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate?
The InChIKey is LUNOOUDQDPECLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO3/c1-24(2,3)32-23(31)10-8-20-14-18(11-12-29-20)21-15-17(7-9-22(21)30)16-5-4-6-19(13-16)25(26,27)28/h4-7,9,11-15,30H,8,10H2,1-3H3.
What are the key properties of tert-butyl 3-[4-[2-hydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate?
tert-butyl 3-[4-[2-hydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate has a molecular weight of 443.47 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-hydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate is sourced from PubChem (CID 159460523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).