1-[(4-fluorophenyl)methyl]-1-[(1-methylazetidin-3-yl)methyl]-3-[[4-(3-methylbutanoyl)phenyl]methyl]urea

C25H32FN3O2 — CID 156782428

IUPAC1-[(4-fluorophenyl)methyl]-1-[(1-methylazetidin-3-yl)methyl]-3-[[4-(3-methylbutanoyl)phenyl]methyl]urea
SMILESCC(C)CC(=O)c1ccc(CNC(=O)N(Cc2ccc(F)cc2)CC2CN(C)C2)cc1
InChIInChI=1S/C25H32FN3O2/c1-18(2)12-24(30)22-8-4-19(5-9-22)13-27-25(31)29(17-21-14-28(3)15-21)16-20-6-10-23(26)11-7-20/h4-11,18,21H,12-17H2,1-3H3,(H,27,31)
InChIKeyYINHNDDFINJEIN-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.33
Rot. Bonds9

About 1-[(4-fluorophenyl)methyl]-1-[(1-methylazetidin-3-yl)methyl]-3-[[4-(3-methylbutanoyl)phenyl]methyl]urea

1-[(4-fluorophenyl)methyl]-1-[(1-methylazetidin-3-yl)methyl]-3-[[4-(3-methylbutanoyl)phenyl]methyl]urea (PubChem CID 156782428) has the molecular formula C25H32FN3O2 and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1-[(1-methylazetidin-3-yl)methyl]-3-[[4-(3-methylbutanoyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1-[(1-methylazetidin-3-yl)methyl]-3-[[4-(3-methylbutanoyl)phenyl]methyl]urea
PubChem CID156782428
Molecular FormulaC25H32FN3O2
Molecular Weight425.55 g/mol
Exact Mass425.25
IUPAC Name1-[(4-fluorophenyl)methyl]-1-[(1-methylazetidin-3-yl)methyl]-3-[[4-(3-methylbutanoyl)phenyl]methyl]urea
SMILESCC(C)CC(=O)c1ccc(CNC(=O)N(Cc2ccc(F)cc2)CC2CN(C)C2)cc1
InChIInChI=1S/C25H32FN3O2/c1-18(2)12-24(30)22-8-4-19(5-9-22)13-27-25(31)29(17-21-14-28(3)15-21)16-20-6-10-23(26)11-7-20/h4-11,18,21H,12-17H2,1-3H3,(H,27,31)
InChIKeyYINHNDDFINJEIN-UHFFFAOYSA-N
XLogP4.33
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4-fluorophenyl)methyl]-1-[(1-methylazetidin-3-yl)methyl]-3-[[4-(3-methylbutanoyl)phenyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea
CID 156782429
1-[(4-fluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 156782370
1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea
CID 156782442
1-[(2,4-difluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 156782372
1-benzyl-1-ethyl-3-[(4-fluorophenyl)methyl]urea
CID 38151425
1,1-diethyl-3-[(4-fluorophenyl)methyl]urea
CID 3851579
3-benzyl-1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methylurea
CID 171487588
3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 68778887
1-ethyl-3-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 142021620
1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea
CID 143567878
3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 156782432
N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170385944

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[(1-methylazetidin-3-yl)methyl]-3-[[4-(3-methylbutanoyl)phenyl]methyl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[(1-methylazetidin-3-yl)methyl]-3-[[4-(3-methylbutanoyl)phenyl]methyl]urea (CID 156782428) is 1-[(4-fluorophenyl)methyl]-1-[(1-methylazetidin-3-yl)methyl]-3-[[4-(3-methylbutanoyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1-[(1-methylazetidin-3-yl)methyl]-3-[[4-(3-methylbutanoyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1-[(1-methylazetidin-3-yl)methyl]-3-[[4-(3-methylbutanoyl)phenyl]methyl]urea is CC(C)CC(=O)c1ccc(CNC(=O)N(Cc2ccc(F)cc2)CC2CN(C)C2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1-[(1-methylazetidin-3-yl)methyl]-3-[[4-(3-methylbutanoyl)phenyl]methyl]urea?
The InChIKey is YINHNDDFINJEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O2/c1-18(2)12-24(30)22-8-4-19(5-9-22)13-27-25(31)29(17-21-14-28(3)15-21)16-20-6-10-23(26)11-7-20/h4-11,18,21H,12-17H2,1-3H3,(H,27,31).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1-[(1-methylazetidin-3-yl)methyl]-3-[[4-(3-methylbutanoyl)phenyl]methyl]urea?
1-[(4-fluorophenyl)methyl]-1-[(1-methylazetidin-3-yl)methyl]-3-[[4-(3-methylbutanoyl)phenyl]methyl]urea has a molecular weight of 425.55 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1-[(1-methylazetidin-3-yl)methyl]-3-[[4-(3-methylbutanoyl)phenyl]methyl]urea is sourced from PubChem (CID 156782428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).