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

C31H25F3N2O4 — CID 11570228

IUPACphenyl 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
SMILESCN(C)C(=O)c1cc(CC(=O)Oc2ccccc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H25F3N2O4/c1-36(2)30(39)26-18-20(19-28(37)40-23-8-4-3-5-9-23)12-17-27(26)35-29(38)25-11-7-6-10-24(25)21-13-15-22(16-14-21)31(32,33)34/h3-18H,19H2,1-2H3,(H,35,38)
InChIKeyQGXKXJDIXJCMJO-UHFFFAOYSA-N
MW546.55 g/mol
LogP6.47
Rot. Bonds7

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

phenyl 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate (PubChem CID 11570228) has the molecular formula C31H25F3N2O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is phenyl 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate.

Molecular Properties

Compound Namephenyl 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
PubChem CID11570228
Molecular FormulaC31H25F3N2O4
Molecular Weight546.55 g/mol
Exact Mass546.18
IUPAC Namephenyl 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
SMILESCN(C)C(=O)c1cc(CC(=O)Oc2ccccc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H25F3N2O4/c1-36(2)30(39)26-18-20(19-28(37)40-23-8-4-3-5-9-23)12-17-27(26)35-29(38)25-11-7-6-10-24(25)21-13-15-22(16-14-21)31(32,33)34/h3-18H,19H2,1-2H3,(H,35,38)
InChIKeyQGXKXJDIXJCMJO-UHFFFAOYSA-N
XLogP6.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 56.47
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 phenyl 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate?
The IUPAC name of phenyl 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate (CID 11570228) is phenyl 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate.
What is the SMILES notation for phenyl 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate?
The canonical SMILES for phenyl 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate is CN(C)C(=O)c1cc(CC(=O)Oc2ccccc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of phenyl 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate?
The InChIKey is QGXKXJDIXJCMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N2O4/c1-36(2)30(39)26-18-20(19-28(37)40-23-8-4-3-5-9-23)12-17-27(26)35-29(38)25-11-7-6-10-24(25)21-13-15-22(16-14-21)31(32,33)34/h3-18H,19H2,1-2H3,(H,35,38).
What are the key properties of phenyl 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate?
phenyl 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate has a molecular weight of 546.55 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate is sourced from PubChem (CID 11570228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).