[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate

C40H41F3N4O6 — CID 57465405

IUPAC[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
SMILESCCNC(=O)C(CCOC(=O)Cc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)NCC)c1ccccc1
InChIInChI=1S/C40H41F3N4O6/c1-5-44-37(51)39(38(52)45-6-2,28-12-8-7-9-13-28)22-23-53-34(48)25-26-16-21-33(32(24-26)36(50)47(3)4)46-35(49)31-15-11-10-14-30(31)27-17-19-29(20-18-27)40(41,42)43/h7-21,24H,5-6,22-23,25H2,1-4H3,(H,44,51)(H,45,52)(H,46,49)
InChIKeyLHFAGDIJHIHIFC-UHFFFAOYSA-N
MW730.78 g/mol
LogP6.01
Rot. Bonds14

About [4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate

[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate (PubChem CID 57465405) has the molecular formula C40H41F3N4O6 and a molecular weight of 730.78 g/mol. Its IUPAC name is [4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate.

Molecular Properties

Compound Name[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
PubChem CID57465405
Molecular FormulaC40H41F3N4O6
Molecular Weight730.78 g/mol
Exact Mass730.30
IUPAC Name[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
SMILESCCNC(=O)C(CCOC(=O)Cc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)NCC)c1ccccc1
InChIInChI=1S/C40H41F3N4O6/c1-5-44-37(51)39(38(52)45-6-2,28-12-8-7-9-13-28)22-23-53-34(48)25-26-16-21-33(32(24-26)36(50)47(3)4)46-35(49)31-15-11-10-14-30(31)27-17-19-29(20-18-27)40(41,42)43/h7-21,24H,5-6,22-23,25H2,1-4H3,(H,44,51)(H,45,52)(H,46,49)
InChIKeyLHFAGDIJHIHIFC-UHFFFAOYSA-N
XLogP6.01
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.78
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate?
The IUPAC name of [4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate (CID 57465405) is [4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate.
What is the SMILES notation for [4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate?
The canonical SMILES for [4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate is CCNC(=O)C(CCOC(=O)Cc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)NCC)c1ccccc1.
What is the InChIKey of [4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate?
The InChIKey is LHFAGDIJHIHIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F3N4O6/c1-5-44-37(51)39(38(52)45-6-2,28-12-8-7-9-13-28)22-23-53-34(48)25-26-16-21-33(32(24-26)36(50)47(3)4)46-35(49)31-15-11-10-14-30(31)27-17-19-29(20-18-27)40(41,42)43/h7-21,24H,5-6,22-23,25H2,1-4H3,(H,44,51)(H,45,52)(H,46,49).
What are the key properties of [4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate?
[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate has a molecular weight of 730.78 g/mol, XLogP of 6.01, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate is sourced from PubChem (CID 57465405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).