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

C32H30F3NO3 — CID 160631484

IUPACtert-butyl 3-[4-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cc(-c2cc(-c3cccc(C(F)(F)F)c3)ccc2OCc2ccccc2)ccn1
InChIInChI=1S/C32H30F3NO3/c1-31(2,3)39-30(37)15-13-27-19-25(16-17-36-27)28-20-24(23-10-7-11-26(18-23)32(33,34)35)12-14-29(28)38-21-22-8-5-4-6-9-22/h4-12,14,16-20H,13,15,21H2,1-3H3
InChIKeyRHZBJHLGAFBIED-UHFFFAOYSA-N
MW533.59 g/mol
LogP8.29
Rot. Bonds8

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

tert-butyl 3-[4-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate (PubChem CID 160631484) has the molecular formula C32H30F3NO3 and a molecular weight of 533.59 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate
PubChem CID160631484
Molecular FormulaC32H30F3NO3
Molecular Weight533.59 g/mol
Exact Mass533.22
IUPAC Nametert-butyl 3-[4-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cc(-c2cc(-c3cccc(C(F)(F)F)c3)ccc2OCc2ccccc2)ccn1
InChIInChI=1S/C32H30F3NO3/c1-31(2,3)39-30(37)15-13-27-19-25(16-17-36-27)28-20-24(23-10-7-11-26(18-23)32(33,34)35)12-14-29(28)38-21-22-8-5-4-6-9-22/h4-12,14,16-20H,13,15,21H2,1-3H3
InChIKeyRHZBJHLGAFBIED-UHFFFAOYSA-N
XLogP8.29
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[4-[2-hydroxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate
CID 159460523
tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
CID 157381278
tert-butyl 2-[[4-[2-methoxy-5-(3-methylphenyl)phenyl]-2-pyridinyl]methoxy]acetate
CID 130466575
tert-butyl 3-[4-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate
CID 160605229
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]carbamate
CID 130449400
methanol;2-phenylmethoxybicyclo[3.1.0]hexa-1,3,5-triene
CID 174530188
[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]carbamate
CID 130449404
[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanol
CID 50961962
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[[4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]ethanamine
CID 118554640
4,4,5,5-tetramethyl-2-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborolane
CID 140810430
tert-butyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetate
CID 144778282
2-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]benzoic acid
CID 68869462

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate?
The IUPAC name of tert-butyl 3-[4-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate (CID 160631484) is tert-butyl 3-[4-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate is CC(C)(C)OC(=O)CCc1cc(-c2cc(-c3cccc(C(F)(F)F)c3)ccc2OCc2ccccc2)ccn1.
What is the InChIKey of tert-butyl 3-[4-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate?
The InChIKey is RHZBJHLGAFBIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3NO3/c1-31(2,3)39-30(37)15-13-27-19-25(16-17-36-27)28-20-24(23-10-7-11-26(18-23)32(33,34)35)12-14-29(28)38-21-22-8-5-4-6-9-22/h4-12,14,16-20H,13,15,21H2,1-3H3.
What are the key properties of tert-butyl 3-[4-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate?
tert-butyl 3-[4-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate has a molecular weight of 533.59 g/mol, XLogP of 8.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate is sourced from PubChem (CID 160631484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).