3-[[4-[[N-(4,5-diphenyl-1,3-thiazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid

C33H26F3N3O4S — CID 22496432

IUPAC3-[[4-[[N-(4,5-diphenyl-1,3-thiazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2ccc(OC(F)(F)F)cc2)c2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIInChI=1S/C33H26F3N3O4S/c34-33(35,36)43-27-17-15-26(16-18-27)39(21-22-11-13-25(14-12-22)31(42)37-20-19-28(40)41)32-38-29(23-7-3-1-4-8-23)30(44-32)24-9-5-2-6-10-24/h1-18H,19-21H2,(H,37,42)(H,40,41)
InChIKeySTROCLLFSSUXLF-UHFFFAOYSA-N
MW617.65 g/mol
LogP7.92
Rot. Bonds11

About 3-[[4-[[N-(4,5-diphenyl-1,3-thiazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[N-(4,5-diphenyl-1,3-thiazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 22496432) has the molecular formula C33H26F3N3O4S and a molecular weight of 617.65 g/mol. Its IUPAC name is 3-[[4-[[N-(4,5-diphenyl-1,3-thiazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[N-(4,5-diphenyl-1,3-thiazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid
PubChem CID22496432
Molecular FormulaC33H26F3N3O4S
Molecular Weight617.65 g/mol
Exact Mass617.16
IUPAC Name3-[[4-[[N-(4,5-diphenyl-1,3-thiazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2ccc(OC(F)(F)F)cc2)c2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIInChI=1S/C33H26F3N3O4S/c34-33(35,36)43-27-17-15-26(16-18-27)39(21-22-11-13-25(14-12-22)31(42)37-20-19-28(40)41)32-38-29(23-7-3-1-4-8-23)30(44-32)24-9-5-2-6-10-24/h1-18H,19-21H2,(H,37,42)(H,40,41)
InChIKeySTROCLLFSSUXLF-UHFFFAOYSA-N
XLogP7.92
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.65
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[(N-(4,5-diphenyl-1,3-thiazol-2-yl)-3,4-dimethylanilino)methyl]benzoyl]amino]propanoic acid
CID 20775849
3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid
CID 20775972
3-[[4-[[N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid
CID 142846203
3-[[4-[[N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid
CID 22496521
3-[[4-[[[5-[4-(cyclohexen-1-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 91452415
3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(2,2,2-trifluoroethyl)anilino]methyl]benzoyl]amino]propanoic acid
CID 67489199
3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11851645
3-[[4-[[4-(2-aminopropan-2-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid
CID 142846087
3-[[4-[(N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-ethenylanilino)methyl]benzoyl]amino]propanoic acid
CID 22496468
3-[[4-[(3-methyl-4-propylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoyl]amino]propanoic acid
CID 142911032
3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 11852244
4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoic acid
CID 42637599

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[N-(4,5-diphenyl-1,3-thiazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[N-(4,5-diphenyl-1,3-thiazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid (CID 22496432) is 3-[[4-[[N-(4,5-diphenyl-1,3-thiazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[N-(4,5-diphenyl-1,3-thiazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[N-(4,5-diphenyl-1,3-thiazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(c2ccc(OC(F)(F)F)cc2)c2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1.
What is the InChIKey of 3-[[4-[[N-(4,5-diphenyl-1,3-thiazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is STROCLLFSSUXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N3O4S/c34-33(35,36)43-27-17-15-26(16-18-27)39(21-22-11-13-25(14-12-22)31(42)37-20-19-28(40)41)32-38-29(23-7-3-1-4-8-23)30(44-32)24-9-5-2-6-10-24/h1-18H,19-21H2,(H,37,42)(H,40,41).
What are the key properties of 3-[[4-[[N-(4,5-diphenyl-1,3-thiazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[N-(4,5-diphenyl-1,3-thiazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 617.65 g/mol, XLogP of 7.92, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[N-(4,5-diphenyl-1,3-thiazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22496432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).