1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea

C22H24F3N3O3 — CID 78890451

IUPAC1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea
SMILESO=C(NCCOc1cccc(C(F)(F)F)c1)NCc1cccc(CN2CCCC2=O)c1
InChIInChI=1S/C22H24F3N3O3/c23-22(24,25)18-6-2-7-19(13-18)31-11-9-26-21(30)27-14-16-4-1-5-17(12-16)15-28-10-3-8-20(28)29/h1-2,4-7,12-13H,3,8-11,14-15H2,(H2,26,27,30)
InChIKeyPODLJZNJKUTNAE-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.71
Rot. Bonds8

About 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea

1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea (PubChem CID 78890451) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea.

Molecular Properties

Compound Name1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea
PubChem CID78890451
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Name1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea
SMILESO=C(NCCOc1cccc(C(F)(F)F)c1)NCc1cccc(CN2CCCC2=O)c1
InChIInChI=1S/C22H24F3N3O3/c23-22(24,25)18-6-2-7-19(13-18)31-11-9-26-21(30)27-14-16-4-1-5-17(12-16)15-28-10-3-8-20(28)29/h1-2,4-7,12-13H,3,8-11,14-15H2,(H2,26,27,30)
InChIKeyPODLJZNJKUTNAE-UHFFFAOYSA-N
XLogP3.71
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
CID 78882277
2-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111004741
2-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004740
1-[(3-methylphenyl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 38387385
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111146945
1-(3-hydroxypropyl)-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea
CID 110894379
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 78870413
N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 78864072
1-[3-(4-methoxyphenoxy)propyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 60580823
1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[[2-(propoxymethyl)phenyl]methyl]urea
CID 78890483
1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 78890485
1-[2-(3-tert-butylphenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112972688

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea?
The IUPAC name of 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea (CID 78890451) is 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea.
What is the SMILES notation for 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea?
The canonical SMILES for 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea is O=C(NCCOc1cccc(C(F)(F)F)c1)NCc1cccc(CN2CCCC2=O)c1.
What is the InChIKey of 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea?
The InChIKey is PODLJZNJKUTNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c23-22(24,25)18-6-2-7-19(13-18)31-11-9-26-21(30)27-14-16-4-1-5-17(12-16)15-28-10-3-8-20(28)29/h1-2,4-7,12-13H,3,8-11,14-15H2,(H2,26,27,30).
What are the key properties of 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea?
1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea has a molecular weight of 435.45 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea is sourced from PubChem (CID 78890451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).