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

C36H27F3N2O4 — CID 57465434

IUPAC2-[(2-phenylbenzoyl)amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate
SMILESO=C(OCCNC(=O)c1ccccc1-c1ccccc1)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H27F3N2O4/c37-36(38,39)27-18-14-25(15-19-27)30-11-5-7-13-32(30)34(43)41-28-20-16-26(17-21-28)35(44)45-23-22-40-33(42)31-12-6-4-10-29(31)24-8-2-1-3-9-24/h1-21H,22-23H2,(H,40,42)(H,41,43)
InChIKeyVOHAROSLRWMMRA-UHFFFAOYSA-N
MW608.62 g/mol
LogP7.88
Rot. Bonds9

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

2-[(2-phenylbenzoyl)amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate (PubChem CID 57465434) has the molecular formula C36H27F3N2O4 and a molecular weight of 608.62 g/mol. Its IUPAC name is 2-[(2-phenylbenzoyl)amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Name2-[(2-phenylbenzoyl)amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate
PubChem CID57465434
Molecular FormulaC36H27F3N2O4
Molecular Weight608.62 g/mol
Exact Mass608.19
IUPAC Name2-[(2-phenylbenzoyl)amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate
SMILESO=C(OCCNC(=O)c1ccccc1-c1ccccc1)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H27F3N2O4/c37-36(38,39)27-18-14-25(15-19-27)30-11-5-7-13-32(30)34(43)41-28-20-16-26(17-21-28)35(44)45-23-22-40-33(42)31-12-6-4-10-29(31)24-8-2-1-3-9-24/h1-21H,22-23H2,(H,40,42)(H,41,43)
InChIKeyVOHAROSLRWMMRA-UHFFFAOYSA-N
XLogP7.88
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.62
LogP ≤ 57.88
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-phenylbenzoyl)amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate?
The IUPAC name of 2-[(2-phenylbenzoyl)amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate (CID 57465434) is 2-[(2-phenylbenzoyl)amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate.
What is the SMILES notation for 2-[(2-phenylbenzoyl)amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate?
The canonical SMILES for 2-[(2-phenylbenzoyl)amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate is O=C(OCCNC(=O)c1ccccc1-c1ccccc1)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[(2-phenylbenzoyl)amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate?
The InChIKey is VOHAROSLRWMMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27F3N2O4/c37-36(38,39)27-18-14-25(15-19-27)30-11-5-7-13-32(30)34(43)41-28-20-16-26(17-21-28)35(44)45-23-22-40-33(42)31-12-6-4-10-29(31)24-8-2-1-3-9-24/h1-21H,22-23H2,(H,40,42)(H,41,43).
What are the key properties of 2-[(2-phenylbenzoyl)amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate?
2-[(2-phenylbenzoyl)amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate has a molecular weight of 608.62 g/mol, XLogP of 7.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenylbenzoyl)amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate is sourced from PubChem (CID 57465434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).