3-(4-phenylphenyl)-3-[[6-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]propanoic acid

C32H23F3N2O5 — CID 68868530

IUPAC3-(4-phenylphenyl)-3-[[6-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc2cc(Oc3ccc(OC(F)(F)F)cc3)ccc2cn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H23F3N2O5/c33-32(34,35)42-26-14-12-25(13-15-26)41-27-11-10-23-19-36-29(17-24(23)16-27)31(40)37-28(18-30(38)39)22-8-6-21(7-9-22)20-4-2-1-3-5-20/h1-17,19,28H,18H2,(H,37,40)(H,38,39)
InChIKeyZQCUHLHFLADXHP-UHFFFAOYSA-N
MW572.54 g/mol
LogP7.54
Rot. Bonds9

About 3-(4-phenylphenyl)-3-[[6-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]propanoic acid

3-(4-phenylphenyl)-3-[[6-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]propanoic acid (PubChem CID 68868530) has the molecular formula C32H23F3N2O5 and a molecular weight of 572.54 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-3-[[6-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-phenylphenyl)-3-[[6-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]propanoic acid
PubChem CID68868530
Molecular FormulaC32H23F3N2O5
Molecular Weight572.54 g/mol
Exact Mass572.16
IUPAC Name3-(4-phenylphenyl)-3-[[6-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc2cc(Oc3ccc(OC(F)(F)F)cc3)ccc2cn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H23F3N2O5/c33-32(34,35)42-26-14-12-25(13-15-26)41-27-11-10-23-19-36-29(17-24(23)16-27)31(40)37-28(18-30(38)39)22-8-6-21(7-9-22)20-4-2-1-3-5-20/h1-17,19,28H,18H2,(H,37,40)(H,38,39)
InChIKeyZQCUHLHFLADXHP-UHFFFAOYSA-N
XLogP7.54
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.54
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(4-phenylphenyl)-3-[[6-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

methyl 3-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 68869524
methyl 3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 68867636
methyl 3-[(7-phenylmethoxyisoquinoline-3-carbonyl)amino]-3-(4-phenylphenyl)propanoate
CID 68870680
methyl 3-(4-bromophenyl)-3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]propanoate
CID 68870925
methyl 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoate
CID 70339997
3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 68869442
[3-[(3-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoyl] 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoate
CID 87878319
7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylic acid
CID 142757334
6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide
CID 146540778
3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189892
3-[(5-bromo-2-heptoxybenzoyl)amino]-3-[4-[2-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid
CID 68869317
3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189878

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylphenyl)-3-[[6-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(4-phenylphenyl)-3-[[6-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]propanoic acid (CID 68868530) is 3-(4-phenylphenyl)-3-[[6-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-phenylphenyl)-3-[[6-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(4-phenylphenyl)-3-[[6-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)c1cc2cc(Oc3ccc(OC(F)(F)F)cc3)ccc2cn1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-(4-phenylphenyl)-3-[[6-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]propanoic acid?
The InChIKey is ZQCUHLHFLADXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F3N2O5/c33-32(34,35)42-26-14-12-25(13-15-26)41-27-11-10-23-19-36-29(17-24(23)16-27)31(40)37-28(18-30(38)39)22-8-6-21(7-9-22)20-4-2-1-3-5-20/h1-17,19,28H,18H2,(H,37,40)(H,38,39).
What are the key properties of 3-(4-phenylphenyl)-3-[[6-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]propanoic acid?
3-(4-phenylphenyl)-3-[[6-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 572.54 g/mol, XLogP of 7.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylphenyl)-3-[[6-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68868530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).