3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid

C31H26F3NO4 — CID 11851645

IUPAC3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(c2ccccc2)c2cccc(-c3ccc(OC(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C31H26F3NO4/c32-31(33,34)39-27-15-13-22(14-16-27)25-7-4-8-26(20-25)28(23-5-2-1-3-6-23)19-21-9-11-24(12-10-21)30(38)35-18-17-29(36)37/h1-16,20,28H,17-19H2,(H,35,38)(H,36,37)
InChIKeyXQJFZMXTLHLKTP-UHFFFAOYSA-N
MW533.55 g/mol
LogP6.83
Rot. Bonds10

About 3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 11851645) has the molecular formula C31H26F3NO4 and a molecular weight of 533.55 g/mol. Its IUPAC name is 3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
PubChem CID11851645
Molecular FormulaC31H26F3NO4
Molecular Weight533.55 g/mol
Exact Mass533.18
IUPAC Name3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(c2ccccc2)c2cccc(-c3ccc(OC(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C31H26F3NO4/c32-31(33,34)39-27-15-13-22(14-16-27)25-7-4-8-26(20-25)28(23-5-2-1-3-6-23)19-21-9-11-24(12-10-21)30(38)35-18-17-29(36)37/h1-16,20,28H,17-19H2,(H,35,38)(H,36,37)
InChIKeyXQJFZMXTLHLKTP-UHFFFAOYSA-N
XLogP6.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid (CID 11851645) is 3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CC(c2ccccc2)c2cccc(-c3ccc(OC(F)(F)F)cc3)c2)cc1.
What is the InChIKey of 3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is XQJFZMXTLHLKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3NO4/c32-31(33,34)39-27-15-13-22(14-16-27)25-7-4-8-26(20-25)28(23-5-2-1-3-6-23)19-21-9-11-24(12-10-21)30(38)35-18-17-29(36)37/h1-16,20,28H,17-19H2,(H,35,38)(H,36,37).
What are the key properties of 3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 533.55 g/mol, XLogP of 6.83, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11851645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).