1-[4-(dimethylamino)phenyl]-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea

C25H33FN4O — CID 10202611

IUPAC1-[4-(dimethylamino)phenyl]-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea
SMILESCN(C)c1ccc(NC(=O)NC2(CN3CCCC3Cc3ccc(F)cc3)CCC2)cc1
InChIInChI=1S/C25H33FN4O/c1-29(2)22-12-10-21(11-13-22)27-24(31)28-25(14-4-15-25)18-30-16-3-5-23(30)17-19-6-8-20(26)9-7-19/h6-13,23H,3-5,14-18H2,1-2H3,(H2,27,28,31)
InChIKeyXCAOXXNLBOFQDI-UHFFFAOYSA-N
MW424.56 g/mol
LogP4.64
Rot. Bonds7

About 1-[4-(dimethylamino)phenyl]-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea

1-[4-(dimethylamino)phenyl]-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea (PubChem CID 10202611) has the molecular formula C25H33FN4O and a molecular weight of 424.56 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea
PubChem CID10202611
Molecular FormulaC25H33FN4O
Molecular Weight424.56 g/mol
Exact Mass424.26
IUPAC Name1-[4-(dimethylamino)phenyl]-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea
SMILESCN(C)c1ccc(NC(=O)NC2(CN3CCCC3Cc3ccc(F)cc3)CCC2)cc1
InChIInChI=1S/C25H33FN4O/c1-29(2)22-12-10-21(11-13-22)27-24(31)28-25(14-4-15-25)18-30-16-3-5-23(30)17-19-6-8-20(26)9-7-19/h6-13,23H,3-5,14-18H2,1-2H3,(H2,27,28,31)
InChIKeyXCAOXXNLBOFQDI-UHFFFAOYSA-N
XLogP4.64
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea (CID 10202611) is 1-[4-(dimethylamino)phenyl]-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea is CN(C)c1ccc(NC(=O)NC2(CN3CCCC3Cc3ccc(F)cc3)CCC2)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea?
The InChIKey is XCAOXXNLBOFQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O/c1-29(2)22-12-10-21(11-13-22)27-24(31)28-25(14-4-15-25)18-30-16-3-5-23(30)17-19-6-8-20(26)9-7-19/h6-13,23H,3-5,14-18H2,1-2H3,(H2,27,28,31).
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea?
1-[4-(dimethylamino)phenyl]-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea has a molecular weight of 424.56 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea is sourced from PubChem (CID 10202611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).