3-[[4-[2-[2-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]-5-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid

C34H29F6NO5 — CID 143297952

IUPAC3-[[4-[2-[2-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]-5-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid
SMILESCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1C1=CC=C(OC(F)(F)F)CC=C1
InChIInChI=1S/C34H29F6NO5/c1-21(19-22-5-7-25(8-6-22)32(44)41-18-17-31(42)43)30-20-26(23-9-13-28(14-10-23)46-34(38,39)40)12-16-29(30)24-3-2-4-27(15-11-24)45-33(35,36)37/h2-3,5-16,20-21H,4,17-19H2,1H3,(H,41,44)(H,42,43)
InChIKeyXWRHUPMHXJHCTM-UHFFFAOYSA-N
MW645.60 g/mol
LogP8.57
Rot. Bonds11

About 3-[[4-[2-[2-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]-5-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid

3-[[4-[2-[2-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]-5-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid (PubChem CID 143297952) has the molecular formula C34H29F6NO5 and a molecular weight of 645.60 g/mol. Its IUPAC name is 3-[[4-[2-[2-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]-5-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[2-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]-5-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid
PubChem CID143297952
Molecular FormulaC34H29F6NO5
Molecular Weight645.60 g/mol
Exact Mass645.19
IUPAC Name3-[[4-[2-[2-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]-5-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid
SMILESCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1C1=CC=C(OC(F)(F)F)CC=C1
InChIInChI=1S/C34H29F6NO5/c1-21(19-22-5-7-25(8-6-22)32(44)41-18-17-31(42)43)30-20-26(23-9-13-28(14-10-23)46-34(38,39)40)12-16-29(30)24-3-2-4-27(15-11-24)45-33(35,36)37/h2-3,5-16,20-21H,4,17-19H2,1H3,(H,41,44)(H,42,43)
InChIKeyXWRHUPMHXJHCTM-UHFFFAOYSA-N
XLogP8.57
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.60
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-[2-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid
CID 11852647
3-[[4-[1-[5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid
CID 162581771
3-[[4-[[2-(4-methylphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]benzoyl]amino]propanoic acid
CID 71053670
3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11851645
3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 11852244
3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224297
3-[[4-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11851952
3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
CID 145417723
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid
CID 20742131
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742141
3-[[4-[2-(2H-indazol-3-yl)-2-[5-phenyl-2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
CID 174536966

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[2-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]-5-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-[2-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]-5-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid (CID 143297952) is 3-[[4-[2-[2-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]-5-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[2-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]-5-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[2-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]-5-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid is CC(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1C1=CC=C(OC(F)(F)F)CC=C1.
What is the InChIKey of 3-[[4-[2-[2-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]-5-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid?
The InChIKey is XWRHUPMHXJHCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F6NO5/c1-21(19-22-5-7-25(8-6-22)32(44)41-18-17-31(42)43)30-20-26(23-9-13-28(14-10-23)46-34(38,39)40)12-16-29(30)24-3-2-4-27(15-11-24)45-33(35,36)37/h2-3,5-16,20-21H,4,17-19H2,1H3,(H,41,44)(H,42,43).
What are the key properties of 3-[[4-[2-[2-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]-5-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid?
3-[[4-[2-[2-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]-5-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid has a molecular weight of 645.60 g/mol, XLogP of 8.57, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[2-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]-5-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 143297952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).