2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid

C36H28F3N3O7 — CID 71488691

IUPAC2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc5ncccc5c4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C36H28F3N3O7/c1-48-29-14-8-24(30(19-29)36(37,38)39)18-32(43)41-27-10-6-23(7-11-27)34(46)42(21-33(44)45)20-22-4-12-28(13-5-22)49-35(47)26-9-15-31-25(17-26)3-2-16-40-31/h2-17,19H,18,20-21H2,1H3,(H,41,43)(H,44,45)
InChIKeyFIROKDOHTJLDTL-UHFFFAOYSA-N
MW671.63 g/mol
LogP6.39
Rot. Bonds11

About 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid (PubChem CID 71488691) has the molecular formula C36H28F3N3O7 and a molecular weight of 671.63 g/mol. Its IUPAC name is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid
PubChem CID71488691
Molecular FormulaC36H28F3N3O7
Molecular Weight671.63 g/mol
Exact Mass671.19
IUPAC Name2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc5ncccc5c4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C36H28F3N3O7/c1-48-29-14-8-24(30(19-29)36(37,38)39)18-32(43)41-27-10-6-23(7-11-27)34(46)42(21-33(44)45)20-22-4-12-28(13-5-22)49-35(47)26-9-15-31-25(17-26)3-2-16-40-31/h2-17,19H,18,20-21H2,1H3,(H,41,43)(H,44,45)
InChIKeyFIROKDOHTJLDTL-UHFFFAOYSA-N
XLogP6.39
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.63
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid with MolForge

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Related Compounds

4-(2-{[7-(Quinolin-2-ylmethoxy)-naphthalene-2-carbonyl]-amino}-ethyl)-benzoic acid
CID 9891157
Ibcasertib
CID 49779393
{4-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Phenoxy}Acetic Acid
CID 23648478
Biarylether amide quinoline, 4g
CID 44123769
Biarylether amide quinoline, 4b
CID 44472992
Biarylether amide quinoline, 4c
CID 44472993
Biarylether amide quinoline, 4d
CID 44472994
7-Methoxy-4-[5-(2-methoxyethylcarbamoyl)naphthalen-2-yl]oxyquinoline-6-carboxamide
CID 11224593
N-Cyclopropyl-6-[(7-methoxy-4-quinolinyl)oxy]-1-naphthalenecarboxamide
CID 11383525
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[4-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 11466492
2-(4-((8-(3-(Difluoromethoxy)phenyl)quinolin-6-yl)methoxy)phenyl)acetic acid
CID 46933993
(2S)-2-amino-N-[(4R)-1-benzoyl-6-(quinolin-3-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155551873

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid (CID 71488691) is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc5ncccc5c4)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-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid?
The InChIKey is FIROKDOHTJLDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F3N3O7/c1-48-29-14-8-24(30(19-29)36(37,38)39)18-32(43)41-27-10-6-23(7-11-27)34(46)42(21-33(44)45)20-22-4-12-28(13-5-22)49-35(47)26-9-15-31-25(17-26)3-2-16-40-31/h2-17,19H,18,20-21H2,1H3,(H,41,43)(H,44,45).
What are the key properties of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid?
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid has a molecular weight of 671.63 g/mol, XLogP of 6.39, 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-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 71488691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).