3-[[4-[1-[3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxyethyl]benzoyl]amino]propanoic acid

C28H23F3N2O5 — CID 11852961

IUPAC3-[[4-[1-[3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxyethyl]benzoyl]amino]propanoic acid
SMILESCC(Oc1nc(-c2ccc(OC(F)(F)F)cc2)cc2ccccc12)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C28H23F3N2O5/c1-17(18-6-8-20(9-7-18)26(36)32-15-14-25(34)35)37-27-23-5-3-2-4-21(23)16-24(33-27)19-10-12-22(13-11-19)38-28(29,30)31/h2-13,16-17H,14-15H2,1H3,(H,32,36)(H,34,35)
InChIKeyBMLWSABBNNWWAI-UHFFFAOYSA-N
MW524.50 g/mol
LogP6.14
Rot. Bonds9

About 3-[[4-[1-[3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxyethyl]benzoyl]amino]propanoic acid

3-[[4-[1-[3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxyethyl]benzoyl]amino]propanoic acid (PubChem CID 11852961) has the molecular formula C28H23F3N2O5 and a molecular weight of 524.50 g/mol. Its IUPAC name is 3-[[4-[1-[3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxyethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxyethyl]benzoyl]amino]propanoic acid
PubChem CID11852961
Molecular FormulaC28H23F3N2O5
Molecular Weight524.50 g/mol
Exact Mass524.16
IUPAC Name3-[[4-[1-[3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxyethyl]benzoyl]amino]propanoic acid
SMILESCC(Oc1nc(-c2ccc(OC(F)(F)F)cc2)cc2ccccc12)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C28H23F3N2O5/c1-17(18-6-8-20(9-7-18)26(36)32-15-14-25(34)35)37-27-23-5-3-2-4-21(23)16-24(33-27)19-10-12-22(13-11-19)38-28(29,30)31/h2-13,16-17H,14-15H2,1H3,(H,32,36)(H,34,35)
InChIKeyBMLWSABBNNWWAI-UHFFFAOYSA-N
XLogP6.14
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxyethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxyethyl]benzoyl]amino]propanoic acid (CID 11852961) is 3-[[4-[1-[3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxyethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxyethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxyethyl]benzoyl]amino]propanoic acid is CC(Oc1nc(-c2ccc(OC(F)(F)F)cc2)cc2ccccc12)c1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[1-[3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxyethyl]benzoyl]amino]propanoic acid?
The InChIKey is BMLWSABBNNWWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O5/c1-17(18-6-8-20(9-7-18)26(36)32-15-14-25(34)35)37-27-23-5-3-2-4-21(23)16-24(33-27)19-10-12-22(13-11-19)38-28(29,30)31/h2-13,16-17H,14-15H2,1H3,(H,32,36)(H,34,35).
What are the key properties of 3-[[4-[1-[3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxyethyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxyethyl]benzoyl]amino]propanoic acid has a molecular weight of 524.50 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxyethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11852961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).