1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea

C23H33FN4O3 — CID 171051030

IUPAC1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea
SMILESCC(C)COc1ccc(CN(Cc2coc(CF)n2)C(=O)NC2CCN(C)CC2)cc1
InChIInChI=1S/C23H33FN4O3/c1-17(2)15-30-21-6-4-18(5-7-21)13-28(14-20-16-31-22(12-24)25-20)23(29)26-19-8-10-27(3)11-9-19/h4-7,16-17,19H,8-15H2,1-3H3,(H,26,29)
InChIKeyADMBXCQBFNAJAC-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.98
Rot. Bonds9

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

1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea (PubChem CID 171051030) has the molecular formula C23H33FN4O3 and a molecular weight of 432.54 g/mol. Its IUPAC name is 1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea
PubChem CID171051030
Molecular FormulaC23H33FN4O3
Molecular Weight432.54 g/mol
Exact Mass432.25
IUPAC Name1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea
SMILESCC(C)COc1ccc(CN(Cc2coc(CF)n2)C(=O)NC2CCN(C)CC2)cc1
InChIInChI=1S/C23H33FN4O3/c1-17(2)15-30-21-6-4-18(5-7-21)13-28(14-20-16-31-22(12-24)25-20)23(29)26-19-8-10-27(3)11-9-19/h4-7,16-17,19H,8-15H2,1-3H3,(H,26,29)
InChIKeyADMBXCQBFNAJAC-UHFFFAOYSA-N
XLogP3.98
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea?
The IUPAC name of 1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea (CID 171051030) is 1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea is CC(C)COc1ccc(CN(Cc2coc(CF)n2)C(=O)NC2CCN(C)CC2)cc1.
What is the InChIKey of 1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea?
The InChIKey is ADMBXCQBFNAJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O3/c1-17(2)15-30-21-6-4-18(5-7-21)13-28(14-20-16-31-22(12-24)25-20)23(29)26-19-8-10-27(3)11-9-19/h4-7,16-17,19H,8-15H2,1-3H3,(H,26,29).
What are the key properties of 1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea?
1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea has a molecular weight of 432.54 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea is sourced from PubChem (CID 171051030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).