[4-[3-[4-[1-[4-(anilinomethyl)phenyl]-4-ethyl-2,5-dioxopyrrolidin-3-yl]butyl]-4-ethyl-2-hydroxy-5-oxopyrrolidin-1-yl]phenyl] 4-(trifluoromethyl)benzoate

C43H44F3N3O6 — CID 131990486

IUPAC[4-[3-[4-[1-[4-(anilinomethyl)phenyl]-4-ethyl-2,5-dioxopyrrolidin-3-yl]butyl]-4-ethyl-2-hydroxy-5-oxopyrrolidin-1-yl]phenyl] 4-(trifluoromethyl)benzoate
SMILESCCC1C(=O)N(c2ccc(CNc3ccccc3)cc2)C(=O)C1CCCCC1C(CC)C(=O)N(c2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)C1O
InChIInChI=1S/C43H44F3N3O6/c1-3-34-36(40(52)48(38(34)50)31-20-14-27(15-21-31)26-47-30-10-6-5-7-11-30)12-8-9-13-37-35(4-2)39(51)49(41(37)53)32-22-24-33(25-23-32)55-42(54)28-16-18-29(19-17-28)43(44,45)46/h5-7,10-11,14-25,34-37,41,47,53H,3-4,8-9,12-13,26H2,1-2H3
InChIKeyOLCRJSQSGIJEAE-UHFFFAOYSA-N
MW755.83 g/mol
LogP8.62
Rot. Bonds14

About [4-[3-[4-[1-[4-(anilinomethyl)phenyl]-4-ethyl-2,5-dioxopyrrolidin-3-yl]butyl]-4-ethyl-2-hydroxy-5-oxopyrrolidin-1-yl]phenyl] 4-(trifluoromethyl)benzoate

[4-[3-[4-[1-[4-(anilinomethyl)phenyl]-4-ethyl-2,5-dioxopyrrolidin-3-yl]butyl]-4-ethyl-2-hydroxy-5-oxopyrrolidin-1-yl]phenyl] 4-(trifluoromethyl)benzoate (PubChem CID 131990486) has the molecular formula C43H44F3N3O6 and a molecular weight of 755.83 g/mol. Its IUPAC name is [4-[3-[4-[1-[4-(anilinomethyl)phenyl]-4-ethyl-2,5-dioxopyrrolidin-3-yl]butyl]-4-ethyl-2-hydroxy-5-oxopyrrolidin-1-yl]phenyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-[3-[4-[1-[4-(anilinomethyl)phenyl]-4-ethyl-2,5-dioxopyrrolidin-3-yl]butyl]-4-ethyl-2-hydroxy-5-oxopyrrolidin-1-yl]phenyl] 4-(trifluoromethyl)benzoate
PubChem CID131990486
Molecular FormulaC43H44F3N3O6
Molecular Weight755.83 g/mol
Exact Mass755.32
IUPAC Name[4-[3-[4-[1-[4-(anilinomethyl)phenyl]-4-ethyl-2,5-dioxopyrrolidin-3-yl]butyl]-4-ethyl-2-hydroxy-5-oxopyrrolidin-1-yl]phenyl] 4-(trifluoromethyl)benzoate
SMILESCCC1C(=O)N(c2ccc(CNc3ccccc3)cc2)C(=O)C1CCCCC1C(CC)C(=O)N(c2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)C1O
InChIInChI=1S/C43H44F3N3O6/c1-3-34-36(40(52)48(38(34)50)31-20-14-27(15-21-31)26-47-30-10-6-5-7-11-30)12-8-9-13-37-35(4-2)39(51)49(41(37)53)32-22-24-33(25-23-32)55-42(54)28-16-18-29(19-17-28)43(44,45)46/h5-7,10-11,14-25,34-37,41,47,53H,3-4,8-9,12-13,26H2,1-2H3
InChIKeyOLCRJSQSGIJEAE-UHFFFAOYSA-N
XLogP8.62
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.83
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-phenylpropan-2-yl)phenyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98320500
[4-(propylamino)phenyl] benzoate
CID 82532431
[4-(2-methylbutan-2-yl)phenyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 2937709
[4-(2-methylidene-5-oxopyrrol-1-yl)phenyl] 4-(trifluoromethyl)benzoate
CID 126516822
[4-(2-methylbutan-2-yl)phenyl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 3909571
(4-benzylphenyl) 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98320507
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
[4-[2-[4-(4-ethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 4-ethylbenzoate
CID 58309030
methyl 4-[4-(anilinomethyl)phenyl]benzoate
CID 134537510
3,4-diethyl-1-phenylpyrrolidine-2,5-dione
CID 20609571
[4-[(3S,3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
CID 98172166

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[1-[4-(anilinomethyl)phenyl]-4-ethyl-2,5-dioxopyrrolidin-3-yl]butyl]-4-ethyl-2-hydroxy-5-oxopyrrolidin-1-yl]phenyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [4-[3-[4-[1-[4-(anilinomethyl)phenyl]-4-ethyl-2,5-dioxopyrrolidin-3-yl]butyl]-4-ethyl-2-hydroxy-5-oxopyrrolidin-1-yl]phenyl] 4-(trifluoromethyl)benzoate (CID 131990486) is [4-[3-[4-[1-[4-(anilinomethyl)phenyl]-4-ethyl-2,5-dioxopyrrolidin-3-yl]butyl]-4-ethyl-2-hydroxy-5-oxopyrrolidin-1-yl]phenyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-[3-[4-[1-[4-(anilinomethyl)phenyl]-4-ethyl-2,5-dioxopyrrolidin-3-yl]butyl]-4-ethyl-2-hydroxy-5-oxopyrrolidin-1-yl]phenyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [4-[3-[4-[1-[4-(anilinomethyl)phenyl]-4-ethyl-2,5-dioxopyrrolidin-3-yl]butyl]-4-ethyl-2-hydroxy-5-oxopyrrolidin-1-yl]phenyl] 4-(trifluoromethyl)benzoate is CCC1C(=O)N(c2ccc(CNc3ccccc3)cc2)C(=O)C1CCCCC1C(CC)C(=O)N(c2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)C1O.
What is the InChIKey of [4-[3-[4-[1-[4-(anilinomethyl)phenyl]-4-ethyl-2,5-dioxopyrrolidin-3-yl]butyl]-4-ethyl-2-hydroxy-5-oxopyrrolidin-1-yl]phenyl] 4-(trifluoromethyl)benzoate?
The InChIKey is OLCRJSQSGIJEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44F3N3O6/c1-3-34-36(40(52)48(38(34)50)31-20-14-27(15-21-31)26-47-30-10-6-5-7-11-30)12-8-9-13-37-35(4-2)39(51)49(41(37)53)32-22-24-33(25-23-32)55-42(54)28-16-18-29(19-17-28)43(44,45)46/h5-7,10-11,14-25,34-37,41,47,53H,3-4,8-9,12-13,26H2,1-2H3.
What are the key properties of [4-[3-[4-[1-[4-(anilinomethyl)phenyl]-4-ethyl-2,5-dioxopyrrolidin-3-yl]butyl]-4-ethyl-2-hydroxy-5-oxopyrrolidin-1-yl]phenyl] 4-(trifluoromethyl)benzoate?
[4-[3-[4-[1-[4-(anilinomethyl)phenyl]-4-ethyl-2,5-dioxopyrrolidin-3-yl]butyl]-4-ethyl-2-hydroxy-5-oxopyrrolidin-1-yl]phenyl] 4-(trifluoromethyl)benzoate has a molecular weight of 755.83 g/mol, XLogP of 8.62, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[1-[4-(anilinomethyl)phenyl]-4-ethyl-2,5-dioxopyrrolidin-3-yl]butyl]-4-ethyl-2-hydroxy-5-oxopyrrolidin-1-yl]phenyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 131990486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).