2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid

C37H30F3N5O6 — CID 71112298

IUPAC2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc6c(ccn6C)c5)n4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C37H30F3N5O6/c1-44-16-15-26-17-27(10-14-31(26)44)35-42-34(43-51-35)23-5-3-22(4-6-23)20-45(21-33(47)48)36(49)24-7-11-28(12-8-24)41-32(46)18-25-9-13-29(50-2)19-30(25)37(38,39)40/h3-17,19H,18,20-21H2,1-2H3,(H,41,46)(H,47,48)
InChIKeyJKAIKOQFUYBVGY-UHFFFAOYSA-N
MW697.67 g/mol
LogP6.83
Rot. Bonds11

About 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (PubChem CID 71112298) has the molecular formula C37H30F3N5O6 and a molecular weight of 697.67 g/mol. Its IUPAC name is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
PubChem CID71112298
Molecular FormulaC37H30F3N5O6
Molecular Weight697.67 g/mol
Exact Mass697.21
IUPAC Name2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc6c(ccn6C)c5)n4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C37H30F3N5O6/c1-44-16-15-26-17-27(10-14-31(26)44)35-42-34(43-51-35)23-5-3-22(4-6-23)20-45(21-33(47)48)36(49)24-7-11-28(12-8-24)41-32(46)18-25-9-13-29(50-2)19-30(25)37(38,39)40/h3-17,19H,18,20-21H2,1-2H3,(H,41,46)(H,47,48)
InChIKeyJKAIKOQFUYBVGY-UHFFFAOYSA-N
XLogP6.83
TPSA139.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.67
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (CID 71112298) is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc6c(ccn6C)c5)n4)cc3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
The InChIKey is JKAIKOQFUYBVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F3N5O6/c1-44-16-15-26-17-27(10-14-31(26)44)35-42-34(43-51-35)23-5-3-22(4-6-23)20-45(21-33(47)48)36(49)24-7-11-28(12-8-24)41-32(46)18-25-9-13-29(50-2)19-30(25)37(38,39)40/h3-17,19H,18,20-21H2,1-2H3,(H,41,46)(H,47,48).
What are the key properties of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid has a molecular weight of 697.67 g/mol, XLogP of 6.83, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(1-methylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 71112298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).