3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid

C31H23F6NO6 — CID 11852244

IUPAC3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(COc2cc(-c3ccc(OC(F)(F)F)cc3)cc(-c3ccc(OC(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C31H23F6NO6/c32-30(33,34)43-25-9-5-20(6-10-25)23-15-24(21-7-11-26(12-8-21)44-31(35,36)37)17-27(16-23)42-18-19-1-3-22(4-2-19)29(41)38-14-13-28(39)40/h1-12,15-17H,13-14,18H2,(H,38,41)(H,39,40)
InChIKeyXBZMTFBBQLWZPA-UHFFFAOYSA-N
MW619.51 g/mol
LogP7.60
Rot. Bonds11

About 3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid

3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid (PubChem CID 11852244) has the molecular formula C31H23F6NO6 and a molecular weight of 619.51 g/mol. Its IUPAC name is 3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
PubChem CID11852244
Molecular FormulaC31H23F6NO6
Molecular Weight619.51 g/mol
Exact Mass619.14
IUPAC Name3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(COc2cc(-c3ccc(OC(F)(F)F)cc3)cc(-c3ccc(OC(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C31H23F6NO6/c32-30(33,34)43-25-9-5-20(6-10-25)23-15-24(21-7-11-26(12-8-21)44-31(35,36)37)17-27(16-23)42-18-19-1-3-22(4-2-19)29(41)38-14-13-28(39)40/h1-12,15-17H,13-14,18H2,(H,38,41)(H,39,40)
InChIKeyXBZMTFBBQLWZPA-UHFFFAOYSA-N
XLogP7.60
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.51
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11852851
3-[[4-[[4-methyl-5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 143297958
3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11851645
3-[[4-[[2-(4-methylphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]benzoyl]amino]propanoic acid
CID 71053670
3-[[4-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11851952
3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224297
3-[[4-[[2-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethylamino)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid
CID 143297970
3-[[4-[2-[5-(3,4-dichlorophenyl)-2-[4-(trifluoromethoxy)phenoxy]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11852849
3-[[4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10369245
3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid
CID 67485213
2-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242442
4-(phenoxymethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 7957132

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid (CID 11852244) is 3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(COc2cc(-c3ccc(OC(F)(F)F)cc3)cc(-c3ccc(OC(F)(F)F)cc3)c2)cc1.
What is the InChIKey of 3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid?
The InChIKey is XBZMTFBBQLWZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F6NO6/c32-30(33,34)43-25-9-5-20(6-10-25)23-15-24(21-7-11-26(12-8-21)44-31(35,36)37)17-27(16-23)42-18-19-1-3-22(4-2-19)29(41)38-14-13-28(39)40/h1-12,15-17H,13-14,18H2,(H,38,41)(H,39,40).
What are the key properties of 3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid has a molecular weight of 619.51 g/mol, XLogP of 7.60, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11852244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).