[3-carbamoyl-2-(trifluoromethyl)phenyl] 2-(4-chlorophenyl)-4-(trifluoromethyl)benzoate

C22H12ClF6NO3 — CID 153456956

IUPAC[3-carbamoyl-2-(trifluoromethyl)phenyl] 2-(4-chlorophenyl)-4-(trifluoromethyl)benzoate
SMILESNC(=O)c1cccc(OC(=O)c2ccc(C(F)(F)F)cc2-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C22H12ClF6NO3/c23-13-7-4-11(5-8-13)16-10-12(21(24,25)26)6-9-14(16)20(32)33-17-3-1-2-15(19(30)31)18(17)22(27,28)29/h1-10H,(H2,30,31)
InChIKeyWBUUUZPDRVGSJT-UHFFFAOYSA-N
MW487.78 g/mol
LogP6.36
Rot. Bonds4

About [3-carbamoyl-2-(trifluoromethyl)phenyl] 2-(4-chlorophenyl)-4-(trifluoromethyl)benzoate

[3-carbamoyl-2-(trifluoromethyl)phenyl] 2-(4-chlorophenyl)-4-(trifluoromethyl)benzoate (PubChem CID 153456956) has the molecular formula C22H12ClF6NO3 and a molecular weight of 487.78 g/mol. Its IUPAC name is [3-carbamoyl-2-(trifluoromethyl)phenyl] 2-(4-chlorophenyl)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[3-carbamoyl-2-(trifluoromethyl)phenyl] 2-(4-chlorophenyl)-4-(trifluoromethyl)benzoate
PubChem CID153456956
Molecular FormulaC22H12ClF6NO3
Molecular Weight487.78 g/mol
Exact Mass487.04
IUPAC Name[3-carbamoyl-2-(trifluoromethyl)phenyl] 2-(4-chlorophenyl)-4-(trifluoromethyl)benzoate
SMILESNC(=O)c1cccc(OC(=O)c2ccc(C(F)(F)F)cc2-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C22H12ClF6NO3/c23-13-7-4-11(5-8-13)16-10-12(21(24,25)26)6-9-14(16)20(32)33-17-3-1-2-15(19(30)31)18(17)22(27,28)29/h1-10H,(H2,30,31)
InChIKeyWBUUUZPDRVGSJT-UHFFFAOYSA-N
XLogP6.36
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.78
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]benzamide
CID 173180452
5-chloro-2-[3-(trifluoromethyl)phenyl]benzamide
CID 118822797
5-chloro-2-hydroxy-3-[4-(trifluoromethyl)phenyl]benzamide
CID 23073720
(4-chlorophenyl) 2-carbamoyl-5-(trifluoromethyl)benzenesulfonate
CID 154214221
[(R)-(4-chlorophenyl)-phenylmethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2424390
3-fluoro-2-(trifluoromethyl)benzamide
CID 2774778
2-(4-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 172648600
2-chloro-5-(trifluoromethyl)benzamide;dihydrochloride
CID 22563834
2-fluoro-5-(trifluoromethyl)benzamide;hydrobromide
CID 68534257
2-(1H-pyrrol-3-yl)-4-(trifluoromethyl)benzamide
CID 175946440
2-[5-carbamoyl-2-(4-chlorophenyl)-9-[[3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 21264326
2-methoxy-4-(trifluoromethyl)benzamide
CID 3788214

Frequently Asked Questions

What is the IUPAC name of [3-carbamoyl-2-(trifluoromethyl)phenyl] 2-(4-chlorophenyl)-4-(trifluoromethyl)benzoate?
The IUPAC name of [3-carbamoyl-2-(trifluoromethyl)phenyl] 2-(4-chlorophenyl)-4-(trifluoromethyl)benzoate (CID 153456956) is [3-carbamoyl-2-(trifluoromethyl)phenyl] 2-(4-chlorophenyl)-4-(trifluoromethyl)benzoate.
What is the SMILES notation for [3-carbamoyl-2-(trifluoromethyl)phenyl] 2-(4-chlorophenyl)-4-(trifluoromethyl)benzoate?
The canonical SMILES for [3-carbamoyl-2-(trifluoromethyl)phenyl] 2-(4-chlorophenyl)-4-(trifluoromethyl)benzoate is NC(=O)c1cccc(OC(=O)c2ccc(C(F)(F)F)cc2-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of [3-carbamoyl-2-(trifluoromethyl)phenyl] 2-(4-chlorophenyl)-4-(trifluoromethyl)benzoate?
The InChIKey is WBUUUZPDRVGSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF6NO3/c23-13-7-4-11(5-8-13)16-10-12(21(24,25)26)6-9-14(16)20(32)33-17-3-1-2-15(19(30)31)18(17)22(27,28)29/h1-10H,(H2,30,31).
What are the key properties of [3-carbamoyl-2-(trifluoromethyl)phenyl] 2-(4-chlorophenyl)-4-(trifluoromethyl)benzoate?
[3-carbamoyl-2-(trifluoromethyl)phenyl] 2-(4-chlorophenyl)-4-(trifluoromethyl)benzoate has a molecular weight of 487.78 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carbamoyl-2-(trifluoromethyl)phenyl] 2-(4-chlorophenyl)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 153456956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).