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

C35H31F3N2O5 — CID 11578106

IUPAC(4-acetylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate
SMILESCC(=O)c1ccc(OC(=O)CCCc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)cc1
InChIInChI=1S/C35H31F3N2O5/c1-22(41)24-14-18-27(19-15-24)45-32(42)10-6-7-23-11-20-31(30(21-23)34(44)40(2)3)39-33(43)29-9-5-4-8-28(29)25-12-16-26(17-13-25)35(36,37)38/h4-5,8-9,11-21H,6-7,10H2,1-3H3,(H,39,43)
InChIKeyJTTFVOJOHMSOQE-UHFFFAOYSA-N
MW616.64 g/mol
LogP7.46
Rot. Bonds10

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

(4-acetylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate (PubChem CID 11578106) has the molecular formula C35H31F3N2O5 and a molecular weight of 616.64 g/mol. Its IUPAC name is (4-acetylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate.

Molecular Properties

Compound Name(4-acetylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate
PubChem CID11578106
Molecular FormulaC35H31F3N2O5
Molecular Weight616.64 g/mol
Exact Mass616.22
IUPAC Name(4-acetylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate
SMILESCC(=O)c1ccc(OC(=O)CCCc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)cc1
InChIInChI=1S/C35H31F3N2O5/c1-22(41)24-14-18-27(19-15-24)45-32(42)10-6-7-23-11-20-31(30(21-23)34(44)40(2)3)39-33(43)29-9-5-4-8-28(29)25-12-16-26(17-13-25)35(36,37)38/h4-5,8-9,11-21H,6-7,10H2,1-3H3,(H,39,43)
InChIKeyJTTFVOJOHMSOQE-UHFFFAOYSA-N
XLogP7.46
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.64
LogP ≤ 57.46
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-acetylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate?
The IUPAC name of (4-acetylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate (CID 11578106) is (4-acetylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate.
What is the SMILES notation for (4-acetylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate?
The canonical SMILES for (4-acetylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate is CC(=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-acetylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate?
The InChIKey is JTTFVOJOHMSOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N2O5/c1-22(41)24-14-18-27(19-15-24)45-32(42)10-6-7-23-11-20-31(30(21-23)34(44)40(2)3)39-33(43)29-9-5-4-8-28(29)25-12-16-26(17-13-25)35(36,37)38/h4-5,8-9,11-21H,6-7,10H2,1-3H3,(H,39,43).
What are the key properties of (4-acetylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate?
(4-acetylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate has a molecular weight of 616.64 g/mol, XLogP of 7.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate is sourced from PubChem (CID 11578106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).