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

C41H35F3N4O6 — CID 71112275

IUPAC2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(C5C=CC(c6ccc(C)cc6)=CC5)n4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C41H35F3N4O6/c1-25-3-7-27(8-4-25)28-11-13-30(14-12-28)39-46-38(47-54-39)29-9-5-26(6-10-29)23-48(24-37(50)51)40(52)31-15-18-33(19-16-31)45-36(49)21-32-17-20-34(53-2)22-35(32)41(42,43)44/h3-13,15-20,22,30H,14,21,23-24H2,1-2H3,(H,45,49)(H,50,51)
InChIKeyFIESBDRHZNYAAG-UHFFFAOYSA-N
MW736.75 g/mol
LogP8.11
Rot. Bonds12

About 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-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-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (PubChem CID 71112275) has the molecular formula C41H35F3N4O6 and a molecular weight of 736.75 g/mol. Its IUPAC name is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-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-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
PubChem CID71112275
Molecular FormulaC41H35F3N4O6
Molecular Weight736.75 g/mol
Exact Mass736.25
IUPAC Name2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(C5C=CC(c6ccc(C)cc6)=CC5)n4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C41H35F3N4O6/c1-25-3-7-27(8-4-25)28-11-13-30(14-12-28)39-46-38(47-54-39)29-9-5-26(6-10-29)23-48(24-37(50)51)40(52)31-15-18-33(19-16-31)45-36(49)21-32-17-20-34(53-2)22-35(32)41(42,43)44/h3-13,15-20,22,30H,14,21,23-24H2,1-2H3,(H,45,49)(H,50,51)
InChIKeyFIESBDRHZNYAAG-UHFFFAOYSA-N
XLogP8.11
TPSA134.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.75
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 71111648
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid
CID 71111974
tert-butyl 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
CID 161000187
2-[[4-[3-[4-[[4-[2-[4-[carboxymethyl-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-3-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 126690518
2-[[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid
CID 123755113
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-phenyl-1,3-oxazol-2-yl)phenyl]methyl]amino]acetic acid
CID 71111964
2-[[4-[3-(5-methoxyhexa-2,4-dien-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 123848247
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-phenylbenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 89284796
2-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[2-(4-methylphenyl)ethynyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid
CID 71078419
N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[(4-methylphenyl)sulfanylamino]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide
CID 126690504
N-(2,2-dihydroxyethyl)-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[(4-methylphenyl)sulfonylamino]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide
CID 123967544
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetic acid
CID 123612124

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-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-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (CID 71112275) is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-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-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-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-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-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(C5C=CC(c6ccc(C)cc6)=CC5)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-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
The InChIKey is FIESBDRHZNYAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35F3N4O6/c1-25-3-7-27(8-4-25)28-11-13-30(14-12-28)39-46-38(47-54-39)29-9-5-26(6-10-29)23-48(24-37(50)51)40(52)31-15-18-33(19-16-31)45-36(49)21-32-17-20-34(53-2)22-35(32)41(42,43)44/h3-13,15-20,22,30H,14,21,23-24H2,1-2H3,(H,45,49)(H,50,51).
What are the key properties of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-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-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid has a molecular weight of 736.75 g/mol, XLogP of 8.11, 12 rotatable bonds, 2 hydrogen bond donors, and 7 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-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 71112275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).