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

C23H33FN4O3 — CID 171051059

IUPAC1-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)urea
SMILESCc1nc(CN(Cc2ccc(OCC(C)C)cc2F)C(=O)NC2CCN(C)CC2)co1
InChIInChI=1S/C23H33FN4O3/c1-16(2)14-31-21-6-5-18(22(24)11-21)12-28(13-20-15-30-17(3)25-20)23(29)26-19-7-9-27(4)10-8-19/h5-6,11,15-16,19H,7-10,12-14H2,1-4H3,(H,26,29)
InChIKeyUQAOMNGDHNIWSW-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.96
Rot. Bonds8

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

1-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)urea (PubChem CID 171051059) has the molecular formula C23H33FN4O3 and a molecular weight of 432.54 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)urea
PubChem CID171051059
Molecular FormulaC23H33FN4O3
Molecular Weight432.54 g/mol
Exact Mass432.25
IUPAC Name1-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)urea
SMILESCc1nc(CN(Cc2ccc(OCC(C)C)cc2F)C(=O)NC2CCN(C)CC2)co1
InChIInChI=1S/C23H33FN4O3/c1-16(2)14-31-21-6-5-18(22(24)11-21)12-28(13-20-15-30-17(3)25-20)23(29)26-19-7-9-27(4)10-8-19/h5-6,11,15-16,19H,7-10,12-14H2,1-4H3,(H,26,29)
InChIKeyUQAOMNGDHNIWSW-UHFFFAOYSA-N
XLogP3.96
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)urea (CID 171051059) is 1-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)urea is Cc1nc(CN(Cc2ccc(OCC(C)C)cc2F)C(=O)NC2CCN(C)CC2)co1.
What is the InChIKey of 1-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)urea?
The InChIKey is UQAOMNGDHNIWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O3/c1-16(2)14-31-21-6-5-18(22(24)11-21)12-28(13-20-15-30-17(3)25-20)23(29)26-19-7-9-27(4)10-8-19/h5-6,11,15-16,19H,7-10,12-14H2,1-4H3,(H,26,29).
What are the key properties of 1-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)urea?
1-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)urea has a molecular weight of 432.54 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 171051059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).