2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-3-carbonyl]oxyphenyl]methyl]amino]acetic acid

C33H25F6N3O7 — CID 89284680

IUPAC2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-3-carbonyl]oxyphenyl]methyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4cccnc4C(F)(F)F)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C33H25F6N3O7/c1-48-24-13-8-21(26(16-24)32(34,35)36)15-27(43)41-22-9-6-20(7-10-22)30(46)42(18-28(44)45)17-19-4-11-23(12-5-19)49-31(47)25-3-2-14-40-29(25)33(37,38)39/h2-14,16H,15,17-18H2,1H3,(H,41,43)(H,44,45)
InChIKeyRGPWCRFXPPWATE-UHFFFAOYSA-N
MW689.57 g/mol
LogP6.26
Rot. Bonds11

About 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-3-carbonyl]oxyphenyl]methyl]amino]acetic acid

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-3-carbonyl]oxyphenyl]methyl]amino]acetic acid (PubChem CID 89284680) has the molecular formula C33H25F6N3O7 and a molecular weight of 689.57 g/mol. Its IUPAC name is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-3-carbonyl]oxyphenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-3-carbonyl]oxyphenyl]methyl]amino]acetic acid
PubChem CID89284680
Molecular FormulaC33H25F6N3O7
Molecular Weight689.57 g/mol
Exact Mass689.16
IUPAC Name2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-3-carbonyl]oxyphenyl]methyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4cccnc4C(F)(F)F)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C33H25F6N3O7/c1-48-24-13-8-21(26(16-24)32(34,35)36)15-27(43)41-22-9-6-20(7-10-22)30(46)42(18-28(44)45)17-19-4-11-23(12-5-19)49-31(47)25-3-2-14-40-29(25)33(37,38)39/h2-14,16H,15,17-18H2,1H3,(H,41,43)(H,44,45)
InChIKeyRGPWCRFXPPWATE-UHFFFAOYSA-N
XLogP6.26
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.57
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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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-[2-(trifluoromethyl)pyridine-3-carbonyl]oxyphenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-3-carbonyl]oxyphenyl]methyl]amino]acetic acid (CID 89284680) is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-3-carbonyl]oxyphenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-3-carbonyl]oxyphenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-3-carbonyl]oxyphenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4cccnc4C(F)(F)F)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-[2-(trifluoromethyl)pyridine-3-carbonyl]oxyphenyl]methyl]amino]acetic acid?
The InChIKey is RGPWCRFXPPWATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F6N3O7/c1-48-24-13-8-21(26(16-24)32(34,35)36)15-27(43)41-22-9-6-20(7-10-22)30(46)42(18-28(44)45)17-19-4-11-23(12-5-19)49-31(47)25-3-2-14-40-29(25)33(37,38)39/h2-14,16H,15,17-18H2,1H3,(H,41,43)(H,44,45).
What are the key properties of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-3-carbonyl]oxyphenyl]methyl]amino]acetic acid?
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-3-carbonyl]oxyphenyl]methyl]amino]acetic acid has a molecular weight of 689.57 g/mol, XLogP of 6.26, 11 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-[2-(trifluoromethyl)pyridine-3-carbonyl]oxyphenyl]methyl]amino]acetic acid is sourced from PubChem (CID 89284680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).