(4-butanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate

C37H35F3N2O5 — CID 11664599

IUPAC(4-butanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate
SMILESCCCC(=O)c1ccc(OC(=O)CCCc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)cc1
InChIInChI=1S/C37H35F3N2O5/c1-4-8-33(43)26-16-20-28(21-17-26)47-34(44)12-7-9-24-13-22-32(31(23-24)36(46)42(2)3)41-35(45)30-11-6-5-10-29(30)25-14-18-27(19-15-25)37(38,39)40/h5-6,10-11,13-23H,4,7-9,12H2,1-3H3,(H,41,45)
InChIKeyINRPQPWTOYJOEV-UHFFFAOYSA-N
MW644.69 g/mol
LogP8.24
Rot. Bonds12

About (4-butanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate

(4-butanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate (PubChem CID 11664599) has the molecular formula C37H35F3N2O5 and a molecular weight of 644.69 g/mol. Its IUPAC name is (4-butanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate.

Molecular Properties

Compound Name(4-butanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate
PubChem CID11664599
Molecular FormulaC37H35F3N2O5
Molecular Weight644.69 g/mol
Exact Mass644.25
IUPAC Name(4-butanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate
SMILESCCCC(=O)c1ccc(OC(=O)CCCc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)cc1
InChIInChI=1S/C37H35F3N2O5/c1-4-8-33(43)26-16-20-28(21-17-26)47-34(44)12-7-9-24-13-22-32(31(23-24)36(46)42(2)3)41-35(45)30-11-6-5-10-29(30)25-14-18-27(19-15-25)37(38,39)40/h5-6,10-11,13-23H,4,7-9,12H2,1-3H3,(H,41,45)
InChIKeyINRPQPWTOYJOEV-UHFFFAOYSA-N
XLogP8.24
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.69
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4-butanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate?
The IUPAC name of (4-butanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate (CID 11664599) is (4-butanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate.
What is the SMILES notation for (4-butanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate?
The canonical SMILES for (4-butanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate is CCCC(=O)c1ccc(OC(=O)CCCc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)cc1.
What is the InChIKey of (4-butanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate?
The InChIKey is INRPQPWTOYJOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F3N2O5/c1-4-8-33(43)26-16-20-28(21-17-26)47-34(44)12-7-9-24-13-22-32(31(23-24)36(46)42(2)3)41-35(45)30-11-6-5-10-29(30)25-14-18-27(19-15-25)37(38,39)40/h5-6,10-11,13-23H,4,7-9,12H2,1-3H3,(H,41,45).
What are the key properties of (4-butanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate?
(4-butanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate has a molecular weight of 644.69 g/mol, XLogP of 8.24, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate is sourced from PubChem (CID 11664599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).