3-[[4-[2-[2-pyrazol-1-yl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid

C28H24F3N3O4 — CID 11852850

IUPAC3-[[4-[2-[2-pyrazol-1-yl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CCc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2-n2cccn2)cc1
InChIInChI=1S/C28H24F3N3O4/c29-28(30,31)38-24-11-8-20(9-12-24)22-10-13-25(34-17-1-15-33-34)23(18-22)7-4-19-2-5-21(6-3-19)27(37)32-16-14-26(35)36/h1-3,5-6,8-13,15,17-18H,4,7,14,16H2,(H,32,37)(H,35,36)
InChIKeyXGPLZOMIFMDWPB-UHFFFAOYSA-N
MW523.51 g/mol
LogP5.43
Rot. Bonds10

About 3-[[4-[2-[2-pyrazol-1-yl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[2-[2-pyrazol-1-yl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 11852850) has the molecular formula C28H24F3N3O4 and a molecular weight of 523.51 g/mol. Its IUPAC name is 3-[[4-[2-[2-pyrazol-1-yl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[2-pyrazol-1-yl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
PubChem CID11852850
Molecular FormulaC28H24F3N3O4
Molecular Weight523.51 g/mol
Exact Mass523.17
IUPAC Name3-[[4-[2-[2-pyrazol-1-yl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CCc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2-n2cccn2)cc1
InChIInChI=1S/C28H24F3N3O4/c29-28(30,31)38-24-11-8-20(9-12-24)22-10-13-25(34-17-1-15-33-34)23(18-22)7-4-19-2-5-21(6-3-19)27(37)32-16-14-26(35)36/h1-3,5-6,8-13,15,17-18H,4,7,14,16H2,(H,32,37)(H,35,36)
InChIKeyXGPLZOMIFMDWPB-UHFFFAOYSA-N
XLogP5.43
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.51
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[2-pyrazol-1-yl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-[2-pyrazol-1-yl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid (CID 11852850) is 3-[[4-[2-[2-pyrazol-1-yl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[2-pyrazol-1-yl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[2-pyrazol-1-yl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CCc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2-n2cccn2)cc1.
What is the InChIKey of 3-[[4-[2-[2-pyrazol-1-yl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is XGPLZOMIFMDWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O4/c29-28(30,31)38-24-11-8-20(9-12-24)22-10-13-25(34-17-1-15-33-34)23(18-22)7-4-19-2-5-21(6-3-19)27(37)32-16-14-26(35)36/h1-3,5-6,8-13,15,17-18H,4,7,14,16H2,(H,32,37)(H,35,36).
What are the key properties of 3-[[4-[2-[2-pyrazol-1-yl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[2-[2-pyrazol-1-yl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 523.51 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[2-pyrazol-1-yl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11852850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).