2-[[2-(2-phenylphenyl)acetyl]amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate

C37H29F3N2O4 — CID 57473724

IUPAC2-[[2-(2-phenylphenyl)acetyl]amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate
SMILESO=C(Cc1ccccc1-c1ccccc1)NCCOC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C37H29F3N2O4/c38-37(39,40)29-18-14-26(15-19-29)32-12-6-7-13-33(32)35(44)42-30-20-16-27(17-21-30)36(45)46-23-22-41-34(43)24-28-10-4-5-11-31(28)25-8-2-1-3-9-25/h1-21H,22-24H2,(H,41,43)(H,42,44)
InChIKeyVTSSCHXVHPNDFN-UHFFFAOYSA-N
MW622.64 g/mol
LogP7.81
Rot. Bonds10

About 2-[[2-(2-phenylphenyl)acetyl]amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate

2-[[2-(2-phenylphenyl)acetyl]amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate (PubChem CID 57473724) has the molecular formula C37H29F3N2O4 and a molecular weight of 622.64 g/mol. Its IUPAC name is 2-[[2-(2-phenylphenyl)acetyl]amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Name2-[[2-(2-phenylphenyl)acetyl]amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate
PubChem CID57473724
Molecular FormulaC37H29F3N2O4
Molecular Weight622.64 g/mol
Exact Mass622.21
IUPAC Name2-[[2-(2-phenylphenyl)acetyl]amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate
SMILESO=C(Cc1ccccc1-c1ccccc1)NCCOC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C37H29F3N2O4/c38-37(39,40)29-18-14-26(15-19-29)32-12-6-7-13-33(32)35(44)42-30-20-16-27(17-21-30)36(45)46-23-22-41-34(43)24-28-10-4-5-11-31(28)25-8-2-1-3-9-25/h1-21H,22-24H2,(H,41,43)(H,42,44)
InChIKeyVTSSCHXVHPNDFN-UHFFFAOYSA-N
XLogP7.81
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.64
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-phenylphenyl)acetyl]amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate?
The IUPAC name of 2-[[2-(2-phenylphenyl)acetyl]amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate (CID 57473724) is 2-[[2-(2-phenylphenyl)acetyl]amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate.
What is the SMILES notation for 2-[[2-(2-phenylphenyl)acetyl]amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate?
The canonical SMILES for 2-[[2-(2-phenylphenyl)acetyl]amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate is O=C(Cc1ccccc1-c1ccccc1)NCCOC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[[2-(2-phenylphenyl)acetyl]amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate?
The InChIKey is VTSSCHXVHPNDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29F3N2O4/c38-37(39,40)29-18-14-26(15-19-29)32-12-6-7-13-33(32)35(44)42-30-20-16-27(17-21-30)36(45)46-23-22-41-34(43)24-28-10-4-5-11-31(28)25-8-2-1-3-9-25/h1-21H,22-24H2,(H,41,43)(H,42,44).
What are the key properties of 2-[[2-(2-phenylphenyl)acetyl]amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate?
2-[[2-(2-phenylphenyl)acetyl]amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate has a molecular weight of 622.64 g/mol, XLogP of 7.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-phenylphenyl)acetyl]amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate is sourced from PubChem (CID 57473724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).