[4-[2-oxo-2-[3-oxo-2-phenyl-3-(2,2,2-trifluoroethylamino)-2-(2,2,2-trifluoroethylcarbamoyl)propoxy]ethyl]phenyl] 2-phenyl-5-(trifluoromethyl)benzoate

C36H27F9N2O6 — CID 139973457

IUPAC[4-[2-oxo-2-[3-oxo-2-phenyl-3-(2,2,2-trifluoroethylamino)-2-(2,2,2-trifluoroethylcarbamoyl)propoxy]ethyl]phenyl] 2-phenyl-5-(trifluoromethyl)benzoate
SMILESO=C(Cc1ccc(OC(=O)c2cc(C(F)(F)F)ccc2-c2ccccc2)cc1)OCC(C(=O)NCC(F)(F)F)(C(=O)NCC(F)(F)F)c1ccccc1
InChIInChI=1S/C36H27F9N2O6/c37-34(38,39)19-46-31(50)33(24-9-5-2-6-10-24,32(51)47-20-35(40,41)42)21-52-29(48)17-22-11-14-26(15-12-22)53-30(49)28-18-25(36(43,44)45)13-16-27(28)23-7-3-1-4-8-23/h1-16,18H,17,19-21H2,(H,46,50)(H,47,51)
InChIKeyMOEDVLHQEQTLAS-UHFFFAOYSA-N
MW754.60 g/mol
LogP6.97
Rot. Bonds12

About [4-[2-oxo-2-[3-oxo-2-phenyl-3-(2,2,2-trifluoroethylamino)-2-(2,2,2-trifluoroethylcarbamoyl)propoxy]ethyl]phenyl] 2-phenyl-5-(trifluoromethyl)benzoate

[4-[2-oxo-2-[3-oxo-2-phenyl-3-(2,2,2-trifluoroethylamino)-2-(2,2,2-trifluoroethylcarbamoyl)propoxy]ethyl]phenyl] 2-phenyl-5-(trifluoromethyl)benzoate (PubChem CID 139973457) has the molecular formula C36H27F9N2O6 and a molecular weight of 754.60 g/mol. Its IUPAC name is [4-[2-oxo-2-[3-oxo-2-phenyl-3-(2,2,2-trifluoroethylamino)-2-(2,2,2-trifluoroethylcarbamoyl)propoxy]ethyl]phenyl] 2-phenyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-[2-oxo-2-[3-oxo-2-phenyl-3-(2,2,2-trifluoroethylamino)-2-(2,2,2-trifluoroethylcarbamoyl)propoxy]ethyl]phenyl] 2-phenyl-5-(trifluoromethyl)benzoate
PubChem CID139973457
Molecular FormulaC36H27F9N2O6
Molecular Weight754.60 g/mol
Exact Mass754.17
IUPAC Name[4-[2-oxo-2-[3-oxo-2-phenyl-3-(2,2,2-trifluoroethylamino)-2-(2,2,2-trifluoroethylcarbamoyl)propoxy]ethyl]phenyl] 2-phenyl-5-(trifluoromethyl)benzoate
SMILESO=C(Cc1ccc(OC(=O)c2cc(C(F)(F)F)ccc2-c2ccccc2)cc1)OCC(C(=O)NCC(F)(F)F)(C(=O)NCC(F)(F)F)c1ccccc1
InChIInChI=1S/C36H27F9N2O6/c37-34(38,39)19-46-31(50)33(24-9-5-2-6-10-24,32(51)47-20-35(40,41)42)21-52-29(48)17-22-11-14-26(15-12-22)53-30(49)28-18-25(36(43,44)45)13-16-27(28)23-7-3-1-4-8-23/h1-16,18H,17,19-21H2,(H,46,50)(H,47,51)
InChIKeyMOEDVLHQEQTLAS-UHFFFAOYSA-N
XLogP6.97
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.60
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 23641410
[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-[3-methoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetate
CID 91400619
[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[3-pyrrolidin-1-yl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
CID 23641309
[3-oxo-2-phenyl-3-(propylamino)-2-(propylcarbamoyl)propyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
CID 57465404
2-[[2-[3-acetyloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
CID 23130236
2-[[2-[3-acetamido-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
CID 150510670
2-[[2-[3-(methoxymethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
CID 152595957
2-pyridin-3-yl-2-[[2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]propanedioic acid
CID 69478770
2-[3-hydroxy-4-[[2-phenyl-5-(trifluoromethyl)benzoyl]amino]phenyl]acetic acid
CID 174513483
diethyl 2-[[2-[3-ethoxycarbonyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-ethoxycarbonyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 157150178
[2-[2-(4-phenylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67595151
diethyl 2-[[2-[3-ethoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;ethyl 2-(4-amino-3-ethoxyphenyl)acetate
CID 157104931

Frequently Asked Questions

What is the IUPAC name of [4-[2-oxo-2-[3-oxo-2-phenyl-3-(2,2,2-trifluoroethylamino)-2-(2,2,2-trifluoroethylcarbamoyl)propoxy]ethyl]phenyl] 2-phenyl-5-(trifluoromethyl)benzoate?
The IUPAC name of [4-[2-oxo-2-[3-oxo-2-phenyl-3-(2,2,2-trifluoroethylamino)-2-(2,2,2-trifluoroethylcarbamoyl)propoxy]ethyl]phenyl] 2-phenyl-5-(trifluoromethyl)benzoate (CID 139973457) is [4-[2-oxo-2-[3-oxo-2-phenyl-3-(2,2,2-trifluoroethylamino)-2-(2,2,2-trifluoroethylcarbamoyl)propoxy]ethyl]phenyl] 2-phenyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-[2-oxo-2-[3-oxo-2-phenyl-3-(2,2,2-trifluoroethylamino)-2-(2,2,2-trifluoroethylcarbamoyl)propoxy]ethyl]phenyl] 2-phenyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for [4-[2-oxo-2-[3-oxo-2-phenyl-3-(2,2,2-trifluoroethylamino)-2-(2,2,2-trifluoroethylcarbamoyl)propoxy]ethyl]phenyl] 2-phenyl-5-(trifluoromethyl)benzoate is O=C(Cc1ccc(OC(=O)c2cc(C(F)(F)F)ccc2-c2ccccc2)cc1)OCC(C(=O)NCC(F)(F)F)(C(=O)NCC(F)(F)F)c1ccccc1.
What is the InChIKey of [4-[2-oxo-2-[3-oxo-2-phenyl-3-(2,2,2-trifluoroethylamino)-2-(2,2,2-trifluoroethylcarbamoyl)propoxy]ethyl]phenyl] 2-phenyl-5-(trifluoromethyl)benzoate?
The InChIKey is MOEDVLHQEQTLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27F9N2O6/c37-34(38,39)19-46-31(50)33(24-9-5-2-6-10-24,32(51)47-20-35(40,41)42)21-52-29(48)17-22-11-14-26(15-12-22)53-30(49)28-18-25(36(43,44)45)13-16-27(28)23-7-3-1-4-8-23/h1-16,18H,17,19-21H2,(H,46,50)(H,47,51).
What are the key properties of [4-[2-oxo-2-[3-oxo-2-phenyl-3-(2,2,2-trifluoroethylamino)-2-(2,2,2-trifluoroethylcarbamoyl)propoxy]ethyl]phenyl] 2-phenyl-5-(trifluoromethyl)benzoate?
[4-[2-oxo-2-[3-oxo-2-phenyl-3-(2,2,2-trifluoroethylamino)-2-(2,2,2-trifluoroethylcarbamoyl)propoxy]ethyl]phenyl] 2-phenyl-5-(trifluoromethyl)benzoate has a molecular weight of 754.60 g/mol, XLogP of 6.97, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-oxo-2-[3-oxo-2-phenyl-3-(2,2,2-trifluoroethylamino)-2-(2,2,2-trifluoroethylcarbamoyl)propoxy]ethyl]phenyl] 2-phenyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 139973457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).