(4-fluorophenyl) 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate

C31H24F4N2O4 — CID 11642594

IUPAC(4-fluorophenyl) 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
SMILESCN(C)C(=O)c1cc(CC(=O)Oc2ccc(F)cc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H24F4N2O4/c1-37(2)30(40)26-17-19(18-28(38)41-23-14-12-22(32)13-15-23)7-16-27(26)36-29(39)25-6-4-3-5-24(25)20-8-10-21(11-9-20)31(33,34)35/h3-17H,18H2,1-2H3,(H,36,39)
InChIKeyGYIBUDGAFDQBRH-UHFFFAOYSA-N
MW564.54 g/mol
LogP6.61
Rot. Bonds7

About (4-fluorophenyl) 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate

(4-fluorophenyl) 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate (PubChem CID 11642594) has the molecular formula C31H24F4N2O4 and a molecular weight of 564.54 g/mol. Its IUPAC name is (4-fluorophenyl) 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate.

Molecular Properties

Compound Name(4-fluorophenyl) 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
PubChem CID11642594
Molecular FormulaC31H24F4N2O4
Molecular Weight564.54 g/mol
Exact Mass564.17
IUPAC Name(4-fluorophenyl) 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
SMILESCN(C)C(=O)c1cc(CC(=O)Oc2ccc(F)cc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H24F4N2O4/c1-37(2)30(40)26-17-19(18-28(38)41-23-14-12-22(32)13-15-23)7-16-27(26)36-29(39)25-6-4-3-5-24(25)20-8-10-21(11-9-20)31(33,34)35/h3-17H,18H2,1-2H3,(H,36,39)
InChIKeyGYIBUDGAFDQBRH-UHFFFAOYSA-N
XLogP6.61
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.54
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluorophenyl) 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate?
The IUPAC name of (4-fluorophenyl) 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate (CID 11642594) is (4-fluorophenyl) 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate.
What is the SMILES notation for (4-fluorophenyl) 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate?
The canonical SMILES for (4-fluorophenyl) 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate is CN(C)C(=O)c1cc(CC(=O)Oc2ccc(F)cc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4-fluorophenyl) 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate?
The InChIKey is GYIBUDGAFDQBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F4N2O4/c1-37(2)30(40)26-17-19(18-28(38)41-23-14-12-22(32)13-15-23)7-16-27(26)36-29(39)25-6-4-3-5-24(25)20-8-10-21(11-9-20)31(33,34)35/h3-17H,18H2,1-2H3,(H,36,39).
What are the key properties of (4-fluorophenyl) 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate?
(4-fluorophenyl) 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate has a molecular weight of 564.54 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate is sourced from PubChem (CID 11642594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).