1-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea

C25H34FN3O2 — CID 69406773

IUPAC1-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea
SMILESCC(C)COc1ccc(CN(Cc2ccc(F)cc2)C(=O)NC2CCN(C)CC2)cc1
InChIInChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-21(7-11-24)17-29(16-20-4-8-22(26)9-5-20)25(30)27-23-12-14-28(3)15-13-23/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)
InChIKeyHFGQARYWDFGBNE-UHFFFAOYSA-N
MW427.56 g/mol
LogP4.67
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea

1-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea (PubChem CID 69406773) has the molecular formula C25H34FN3O2 and a molecular weight of 427.56 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea
PubChem CID69406773
Molecular FormulaC25H34FN3O2
Molecular Weight427.56 g/mol
Exact Mass427.26
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea
SMILESCC(C)COc1ccc(CN(Cc2ccc(F)cc2)C(=O)NC2CCN(C)CC2)cc1
InChIInChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-21(7-11-24)17-29(16-20-4-8-22(26)9-5-20)25(30)27-23-12-14-28(3)15-13-23/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)
InChIKeyHFGQARYWDFGBNE-UHFFFAOYSA-N
XLogP4.67
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea (CID 69406773) is 1-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea is CC(C)COc1ccc(CN(Cc2ccc(F)cc2)C(=O)NC2CCN(C)CC2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea?
The InChIKey is HFGQARYWDFGBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-21(7-11-24)17-29(16-20-4-8-22(26)9-5-20)25(30)27-23-12-14-28(3)15-13-23/h4-11,19,23H,12-18H2,1-3H3,(H,27,30).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea?
1-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea has a molecular weight of 427.56 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea is sourced from PubChem (CID 69406773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).