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

C40H32F3N5O6 — CID 71111786

IUPAC2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)nc2)c(C(F)(F)F)c1
InChIInChI=1S/C40H32F3N5O6/c1-24-3-7-26(8-4-24)27-11-13-29(14-12-27)38-46-37(47-54-38)28-9-5-25(6-10-28)22-48(23-36(50)51)39(52)34-18-16-31(21-44-34)45-35(49)19-30-15-17-32(53-2)20-33(30)40(41,42)43/h3-18,20-21H,19,22-23H2,1-2H3,(H,45,49)(H,50,51)
InChIKeyJHBQZCZKJXCNHO-UHFFFAOYSA-N
MW735.72 g/mol
LogP7.71
Rot. Bonds12

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

2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (PubChem CID 71111786) has the molecular formula C40H32F3N5O6 and a molecular weight of 735.72 g/mol. Its IUPAC name is 2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
PubChem CID71111786
Molecular FormulaC40H32F3N5O6
Molecular Weight735.72 g/mol
Exact Mass735.23
IUPAC Name2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)nc2)c(C(F)(F)F)c1
InChIInChI=1S/C40H32F3N5O6/c1-24-3-7-26(8-4-24)27-11-13-29(14-12-27)38-46-37(47-54-38)28-9-5-25(6-10-28)22-48(23-36(50)51)39(52)34-18-16-31(21-44-34)45-35(49)19-30-15-17-32(53-2)20-33(30)40(41,42)43/h3-18,20-21H,19,22-23H2,1-2H3,(H,45,49)(H,50,51)
InChIKeyJHBQZCZKJXCNHO-UHFFFAOYSA-N
XLogP7.71
TPSA147.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.72
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-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-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (CID 71111786) is 2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)nc2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
The InChIKey is JHBQZCZKJXCNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32F3N5O6/c1-24-3-7-26(8-4-24)27-11-13-29(14-12-27)38-46-37(47-54-38)28-9-5-25(6-10-28)22-48(23-36(50)51)39(52)34-18-16-31(21-44-34)45-35(49)19-30-15-17-32(53-2)20-33(30)40(41,42)43/h3-18,20-21H,19,22-23H2,1-2H3,(H,45,49)(H,50,51).
What are the key properties of 2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid has a molecular weight of 735.72 g/mol, XLogP of 7.71, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]pyridine-2-carbonyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 71111786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).