1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea

C21H23F2N3O3 — CID 78870413

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
SMILESO=C(NCc1cccc(CN2CCCC2=O)c1)NCc1ccccc1OC(F)F
InChIInChI=1S/C21H23F2N3O3/c22-20(23)29-18-8-2-1-7-17(18)13-25-21(28)24-12-15-5-3-6-16(11-15)14-26-10-4-9-19(26)27/h1-3,5-8,11,20H,4,9-10,12-14H2,(H2,24,25,28)
InChIKeyHQYKOQOQEUHQGC-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.41
Rot. Bonds8

About 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea

1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea (PubChem CID 78870413) has the molecular formula C21H23F2N3O3 and a molecular weight of 403.43 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
PubChem CID78870413
Molecular FormulaC21H23F2N3O3
Molecular Weight403.43 g/mol
Exact Mass403.17
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
SMILESO=C(NCc1cccc(CN2CCCC2=O)c1)NCc1ccccc1OC(F)F
InChIInChI=1S/C21H23F2N3O3/c22-20(23)29-18-8-2-1-7-17(18)13-25-21(28)24-12-15-5-3-6-16(11-15)14-26-10-4-9-19(26)27/h1-3,5-8,11,20H,4,9-10,12-14H2,(H2,24,25,28)
InChIKeyHQYKOQOQEUHQGC-UHFFFAOYSA-N
XLogP3.41
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea with MolForge

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Related Compounds

1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 112824547
1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[[2-(propoxymethyl)phenyl]methyl]urea
CID 78890483
1-[(3-methylphenyl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 38387385
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111216279
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 78881617
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111690973
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-nitrophenyl)methyl]urea
CID 86855239
1-[2-[[2-(difluoromethoxy)phenyl]methylamino]propyl]pyrrolidin-2-one
CID 60936413
1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
CID 78882277
1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea
CID 78890451
1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825436
1-(4-bromo-2-methylphenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 112824889

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea (CID 78870413) is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea is O=C(NCc1cccc(CN2CCCC2=O)c1)NCc1ccccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea?
The InChIKey is HQYKOQOQEUHQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O3/c22-20(23)29-18-8-2-1-7-17(18)13-25-21(28)24-12-15-5-3-6-16(11-15)14-26-10-4-9-19(26)27/h1-3,5-8,11,20H,4,9-10,12-14H2,(H2,24,25,28).
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea?
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea has a molecular weight of 403.43 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea is sourced from PubChem (CID 78870413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).