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

C40H32F3N5O6 — CID 71112116

IUPAC2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cn3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C40H32F3N5O6/c1-24-3-5-25(6-4-24)26-7-9-27(10-8-26)38-46-37(47-54-38)30-13-17-32(44-21-30)22-48(23-36(50)51)39(52)28-11-15-31(16-12-28)45-35(49)19-29-14-18-33(53-2)20-34(29)40(41,42)43/h3-18,20-21H,19,22-23H2,1-2H3,(H,45,49)(H,50,51)
InChIKeySIBYMWVVJLHIQB-UHFFFAOYSA-N
MW735.72 g/mol
LogP7.71
Rot. Bonds12

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

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid (PubChem CID 71112116) has the molecular formula C40H32F3N5O6 and a molecular weight of 735.72 g/mol. Its IUPAC name is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid
PubChem CID71112116
Molecular FormulaC40H32F3N5O6
Molecular Weight735.72 g/mol
Exact Mass735.23
IUPAC Name2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cn3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C40H32F3N5O6/c1-24-3-5-25(6-4-24)26-7-9-27(10-8-26)38-46-37(47-54-38)30-13-17-32(44-21-30)22-48(23-36(50)51)39(52)28-11-15-31(16-12-28)45-35(49)19-29-14-18-33(53-2)20-34(29)40(41,42)43/h3-18,20-21H,19,22-23H2,1-2H3,(H,45,49)(H,50,51)
InChIKeySIBYMWVVJLHIQB-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-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]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]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid (CID 71112116) is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cn3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid?
The InChIKey is SIBYMWVVJLHIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32F3N5O6/c1-24-3-5-25(6-4-24)26-7-9-27(10-8-26)38-46-37(47-54-38)30-13-17-32(44-21-30)22-48(23-36(50)51)39(52)28-11-15-31(16-12-28)45-35(49)19-29-14-18-33(53-2)20-34(29)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-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid?
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]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-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[5-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]acetic acid is sourced from PubChem (CID 71112116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).