[3-[(3-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoyl] 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoate

C51H38BrF3N2O6 — CID 87878319

IUPAC[3-[(3-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoyl] 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoate
SMILESO=C(CC(NC(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)c1ccc(-c2ccccc2)cc1)OC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C51H38BrF3N2O6/c52-43-13-7-12-42(30-43)50(61)57-46(40-22-16-36(17-23-40)34-10-5-2-6-11-34)32-48(59)62-47(58)31-45(39-20-14-35(15-21-39)33-8-3-1-4-9-33)56-49(60)41-24-18-37(19-25-41)38-26-28-44(29-27-38)63-51(53,54)55/h1-30,45-46H,31-32H2,(H,56,60)(H,57,61)
InChIKeyBVEOXHWRUYGAFM-UHFFFAOYSA-N
MW911.77 g/mol
LogP11.84
Rot. Bonds14

About [3-[(3-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoyl] 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoate

[3-[(3-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoyl] 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoate (PubChem CID 87878319) has the molecular formula C51H38BrF3N2O6 and a molecular weight of 911.77 g/mol. Its IUPAC name is [3-[(3-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoyl] 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Name[3-[(3-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoyl] 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoate
PubChem CID87878319
Molecular FormulaC51H38BrF3N2O6
Molecular Weight911.77 g/mol
Exact Mass910.19
IUPAC Name[3-[(3-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoyl] 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoate
SMILESO=C(CC(NC(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)c1ccc(-c2ccccc2)cc1)OC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C51H38BrF3N2O6/c52-43-13-7-12-42(30-43)50(61)57-46(40-22-16-36(17-23-40)34-10-5-2-6-11-34)32-48(59)62-47(58)31-45(39-20-14-35(15-21-39)33-8-3-1-4-9-33)56-49(60)41-24-18-37(19-25-41)38-26-28-44(29-27-38)63-51(53,54)55/h1-30,45-46H,31-32H2,(H,56,60)(H,57,61)
InChIKeyBVEOXHWRUYGAFM-UHFFFAOYSA-N
XLogP11.84
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.77
LogP ≤ 511.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 69400035
N-[(1S)-2-hydroxy-1-phenylethyl]-3-(trifluoromethoxy)benzamide
CID 110001668
3-(4-phenylphenyl)-3-[[6-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]propanoic acid
CID 68868530
methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate
CID 18797714
3-bromo-N-(1-phenylbutyl)benzamide
CID 60654945
ethyl (3S)-3-benzamido-3-(4-ethoxyphenyl)propanoate
CID 7310443
methyl 3-[(5-bromo-2-hydroxybenzoyl)amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoate
CID 69205220
methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate
CID 134015803
methyl 3-[(2-amino-5-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoate
CID 68860273
3-[(5-bromo-2-heptoxybenzoyl)amino]-3-[4-[2-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid
CID 68869317
ethyl (3S)-3-(4-bromophenyl)-3-[(2-phenyl-3H-benzimidazole-5-carbonyl)amino]propanoate
CID 166335294
[2-(3-bromophenyl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2461783

Frequently Asked Questions

What is the IUPAC name of [3-[(3-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoyl] 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoate?
The IUPAC name of [3-[(3-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoyl] 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoate (CID 87878319) is [3-[(3-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoyl] 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoate.
What is the SMILES notation for [3-[(3-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoyl] 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoate?
The canonical SMILES for [3-[(3-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoyl] 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoate is O=C(CC(NC(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)c1ccc(-c2ccccc2)cc1)OC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [3-[(3-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoyl] 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoate?
The InChIKey is BVEOXHWRUYGAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38BrF3N2O6/c52-43-13-7-12-42(30-43)50(61)57-46(40-22-16-36(17-23-40)34-10-5-2-6-11-34)32-48(59)62-47(58)31-45(39-20-14-35(15-21-39)33-8-3-1-4-9-33)56-49(60)41-24-18-37(19-25-41)38-26-28-44(29-27-38)63-51(53,54)55/h1-30,45-46H,31-32H2,(H,56,60)(H,57,61).
What are the key properties of [3-[(3-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoyl] 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoate?
[3-[(3-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoyl] 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoate has a molecular weight of 911.77 g/mol, XLogP of 11.84, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoyl] 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoate is sourced from PubChem (CID 87878319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).