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

C36H33F3N2O5 — CID 11685978

IUPAC(4-propanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate
SMILESCCC(=O)c1ccc(OC(=O)CCCc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)cc1
InChIInChI=1S/C36H33F3N2O5/c1-4-32(42)25-15-19-27(20-16-25)46-33(43)11-7-8-23-12-21-31(30(22-23)35(45)41(2)3)40-34(44)29-10-6-5-9-28(29)24-13-17-26(18-14-24)36(37,38)39/h5-6,9-10,12-22H,4,7-8,11H2,1-3H3,(H,40,44)
InChIKeyWWIONUNSRMOMFI-UHFFFAOYSA-N
MW630.66 g/mol
LogP7.85
Rot. Bonds11

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

(4-propanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate (PubChem CID 11685978) has the molecular formula C36H33F3N2O5 and a molecular weight of 630.66 g/mol. Its IUPAC name is (4-propanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate.

Molecular Properties

Compound Name(4-propanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate
PubChem CID11685978
Molecular FormulaC36H33F3N2O5
Molecular Weight630.66 g/mol
Exact Mass630.23
IUPAC Name(4-propanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate
SMILESCCC(=O)c1ccc(OC(=O)CCCc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)cc1
InChIInChI=1S/C36H33F3N2O5/c1-4-32(42)25-15-19-27(20-16-25)46-33(43)11-7-8-23-12-21-31(30(22-23)35(45)41(2)3)40-34(44)29-10-6-5-9-28(29)24-13-17-26(18-14-24)36(37,38)39/h5-6,9-10,12-22H,4,7-8,11H2,1-3H3,(H,40,44)
InChIKeyWWIONUNSRMOMFI-UHFFFAOYSA-N
XLogP7.85
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.66
LogP ≤ 57.85
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-propanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate?
The IUPAC name of (4-propanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate (CID 11685978) is (4-propanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate.
What is the SMILES notation for (4-propanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate?
The canonical SMILES for (4-propanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate is CCC(=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-propanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate?
The InChIKey is WWIONUNSRMOMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F3N2O5/c1-4-32(42)25-15-19-27(20-16-25)46-33(43)11-7-8-23-12-21-31(30(22-23)35(45)41(2)3)40-34(44)29-10-6-5-9-28(29)24-13-17-26(18-14-24)36(37,38)39/h5-6,9-10,12-22H,4,7-8,11H2,1-3H3,(H,40,44).
What are the key properties of (4-propanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate?
(4-propanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate has a molecular weight of 630.66 g/mol, XLogP of 7.85, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propanoylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate is sourced from PubChem (CID 11685978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).