3-(4-phenylphenyl)-3-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoic acid

C33H25F3N2O4 — CID 68871285

IUPAC3-(4-phenylphenyl)-3-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2cn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H25F3N2O4/c34-33(35,36)27-13-6-21(7-14-27)20-42-28-15-12-25-17-30(37-19-26(25)16-28)32(41)38-29(18-31(39)40)24-10-8-23(9-11-24)22-4-2-1-3-5-22/h1-17,19,29H,18,20H2,(H,38,41)(H,39,40)
InChIKeyURBCYOHIVBBYSZ-UHFFFAOYSA-N
MW570.57 g/mol
LogP7.45
Rot. Bonds9

About 3-(4-phenylphenyl)-3-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoic acid

3-(4-phenylphenyl)-3-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoic acid (PubChem CID 68871285) has the molecular formula C33H25F3N2O4 and a molecular weight of 570.57 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-3-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-phenylphenyl)-3-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoic acid
PubChem CID68871285
Molecular FormulaC33H25F3N2O4
Molecular Weight570.57 g/mol
Exact Mass570.18
IUPAC Name3-(4-phenylphenyl)-3-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2cn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H25F3N2O4/c34-33(35,36)27-13-6-21(7-14-27)20-42-28-15-12-25-17-30(37-19-26(25)16-28)32(41)38-29(18-31(39)40)24-10-8-23(9-11-24)22-4-2-1-3-5-22/h1-17,19,29H,18,20H2,(H,38,41)(H,39,40)
InChIKeyURBCYOHIVBBYSZ-UHFFFAOYSA-N
XLogP7.45
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.57
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylphenyl)-3-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(4-phenylphenyl)-3-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoic acid (CID 68871285) is 3-(4-phenylphenyl)-3-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-phenylphenyl)-3-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(4-phenylphenyl)-3-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)c1cc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2cn1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-(4-phenylphenyl)-3-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoic acid?
The InChIKey is URBCYOHIVBBYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3N2O4/c34-33(35,36)27-13-6-21(7-14-27)20-42-28-15-12-25-17-30(37-19-26(25)16-28)32(41)38-29(18-31(39)40)24-10-8-23(9-11-24)22-4-2-1-3-5-22/h1-17,19,29H,18,20H2,(H,38,41)(H,39,40).
What are the key properties of 3-(4-phenylphenyl)-3-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoic acid?
3-(4-phenylphenyl)-3-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 570.57 g/mol, XLogP of 7.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylphenyl)-3-[[7-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68871285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).