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

C32H26F3N3O4 — CID 174536966

IUPAC3-[[4-[2-(2H-indazol-3-yl)-2-[5-phenyl-2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(c2cc(-c3ccccc3)ccc2OC(F)(F)F)c2[nH]nc3ccccc23)cc1
InChIInChI=1S/C32H26F3N3O4/c33-32(34,35)42-28-15-14-23(21-6-2-1-3-7-21)19-25(28)26(30-24-8-4-5-9-27(24)37-38-30)18-20-10-12-22(13-11-20)31(41)36-17-16-29(39)40/h1-15,19,26H,16-18H2,(H,36,41)(H,37,38)(H,39,40)
InChIKeyKLPULWKIFKDNBK-UHFFFAOYSA-N
MW573.57 g/mol
LogP6.71
Rot. Bonds10

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

3-[[4-[2-(2H-indazol-3-yl)-2-[5-phenyl-2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 174536966) has the molecular formula C32H26F3N3O4 and a molecular weight of 573.57 g/mol. Its IUPAC name is 3-[[4-[2-(2H-indazol-3-yl)-2-[5-phenyl-2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(2H-indazol-3-yl)-2-[5-phenyl-2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
PubChem CID174536966
Molecular FormulaC32H26F3N3O4
Molecular Weight573.57 g/mol
Exact Mass573.19
IUPAC Name3-[[4-[2-(2H-indazol-3-yl)-2-[5-phenyl-2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(c2cc(-c3ccccc3)ccc2OC(F)(F)F)c2[nH]nc3ccccc23)cc1
InChIInChI=1S/C32H26F3N3O4/c33-32(34,35)42-28-15-14-23(21-6-2-1-3-7-21)19-25(28)26(30-24-8-4-5-9-27(24)37-38-30)18-20-10-12-22(13-11-20)31(41)36-17-16-29(39)40/h1-15,19,26H,16-18H2,(H,36,41)(H,37,38)(H,39,40)
InChIKeyKLPULWKIFKDNBK-UHFFFAOYSA-N
XLogP6.71
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.57
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11851645
3-[[4-[2-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid
CID 11852647
3-[[4-[2-[2-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]-5-[4-(trifluoromethoxy)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid
CID 143297952
3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 11852244
3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11852851
3-[[4-[[2-(4-methylphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]benzoyl]amino]propanoic acid
CID 71053670
3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224297
3-[[4-[2-[5-(3,4-dichlorophenyl)-2-[4-(trifluoromethoxy)phenoxy]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11852849
3-[[4-[1-[5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid
CID 162581771
3-[[4-[[1-propoxy-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224290
3-[[4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10369245
3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
CID 67484764

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(2H-indazol-3-yl)-2-[5-phenyl-2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-(2H-indazol-3-yl)-2-[5-phenyl-2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid (CID 174536966) is 3-[[4-[2-(2H-indazol-3-yl)-2-[5-phenyl-2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-(2H-indazol-3-yl)-2-[5-phenyl-2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-(2H-indazol-3-yl)-2-[5-phenyl-2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CC(c2cc(-c3ccccc3)ccc2OC(F)(F)F)c2[nH]nc3ccccc23)cc1.
What is the InChIKey of 3-[[4-[2-(2H-indazol-3-yl)-2-[5-phenyl-2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is KLPULWKIFKDNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N3O4/c33-32(34,35)42-28-15-14-23(21-6-2-1-3-7-21)19-25(28)26(30-24-8-4-5-9-27(24)37-38-30)18-20-10-12-22(13-11-20)31(41)36-17-16-29(39)40/h1-15,19,26H,16-18H2,(H,36,41)(H,37,38)(H,39,40).
What are the key properties of 3-[[4-[2-(2H-indazol-3-yl)-2-[5-phenyl-2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[2-(2H-indazol-3-yl)-2-[5-phenyl-2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 573.57 g/mol, XLogP of 6.71, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(2H-indazol-3-yl)-2-[5-phenyl-2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 174536966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).