1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]urea

C24H33FN4O2 — CID 169490286

IUPAC1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]urea
SMILESCC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cn1
InChIInChI=1S/C24H33FN4O2/c1-18(2)17-31-23-9-6-20(14-26-23)15-27-24(30)29(22-10-12-28(3)13-11-22)16-19-4-7-21(25)8-5-19/h4-9,14,18,22H,10-13,15-17H2,1-3H3,(H,27,30)
InChIKeyRLVPUDJAXJBNPD-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.06
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]urea

1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]urea (PubChem CID 169490286) has the molecular formula C24H33FN4O2 and a molecular weight of 428.55 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]urea
PubChem CID169490286
Molecular FormulaC24H33FN4O2
Molecular Weight428.55 g/mol
Exact Mass428.26
IUPAC Name1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]urea
SMILESCC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cn1
InChIInChI=1S/C24H33FN4O2/c1-18(2)17-31-23-9-6-20(14-26-23)15-27-24(30)29(22-10-12-28(3)13-11-22)16-19-4-7-21(25)8-5-19/h4-9,14,18,22H,10-13,15-17H2,1-3H3,(H,27,30)
InChIKeyRLVPUDJAXJBNPD-UHFFFAOYSA-N
XLogP4.06
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]urea (CID 169490286) is 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]urea is CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cn1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]urea?
The InChIKey is RLVPUDJAXJBNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O2/c1-18(2)17-31-23-9-6-20(14-26-23)15-27-24(30)29(22-10-12-28(3)13-11-22)16-19-4-7-21(25)8-5-19/h4-9,14,18,22H,10-13,15-17H2,1-3H3,(H,27,30).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]urea?
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]urea has a molecular weight of 428.55 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 169490286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).