1-[[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]methyl]-3-(6-methyl-3-pyridinyl)urea

C21H25FN4O3 — CID 68764112

IUPAC1-[[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]methyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCC(=O)N1CCCC(Oc2cc(F)cc(CNC(=O)Nc3ccc(C)nc3)c2)C1
InChIInChI=1S/C21H25FN4O3/c1-14-5-6-18(12-23-14)25-21(28)24-11-16-8-17(22)10-20(9-16)29-19-4-3-7-26(13-19)15(2)27/h5-6,8-10,12,19H,3-4,7,11,13H2,1-2H3,(H2,24,25,28)
InChIKeyMMMBNHSXAXHMIX-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.24
Rot. Bonds5

About 1-[[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]methyl]-3-(6-methyl-3-pyridinyl)urea

1-[[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]methyl]-3-(6-methyl-3-pyridinyl)urea (PubChem CID 68764112) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 1-[[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]methyl]-3-(6-methyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]methyl]-3-(6-methyl-3-pyridinyl)urea
PubChem CID68764112
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name1-[[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]methyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCC(=O)N1CCCC(Oc2cc(F)cc(CNC(=O)Nc3ccc(C)nc3)c2)C1
InChIInChI=1S/C21H25FN4O3/c1-14-5-6-18(12-23-14)25-21(28)24-11-16-8-17(22)10-20(9-16)29-19-4-3-7-26(13-19)15(2)27/h5-6,8-10,12,19H,3-4,7,11,13H2,1-2H3,(H2,24,25,28)
InChIKeyMMMBNHSXAXHMIX-UHFFFAOYSA-N
XLogP3.24
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]methyl]-3-(6-methyl-3-pyridinyl)urea with MolForge

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Related Compounds

methyl (3R)-3-[3-fluoro-5-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenoxy]piperidine-1-carboxylate
CID 24859079
1-[2-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]ethyl]-3-(6-methyl-3-pyridinyl)urea
CID 68769136
1-[[3-[(3R)-1-acetylpiperidin-3-yl]oxy-5-fluorophenyl]methyl]-3-(6-ethynyl-3-pyridinyl)urea
CID 87565631
1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 10000211
1-[3-(1-ethylsulfonylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66895195
1-[3-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 69328073
1-[3-fluoro-5-(1-propylsulfonylpyrrolidin-3-yl)oxyphenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66894133
1-[3-[1-acetyl-5-(methoxymethyl)pyrrolidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68982755
1-[[3-[4-[dimethylsulfamoyl(methyl)amino]piperidin-1-yl]-5-fluorophenyl]methyl]-3-(6-methyl-3-pyridinyl)urea
CID 23659498
1-[3-fluoro-5-(1-methylsulfonylpiperidin-3-yl)oxyphenyl]-3-[6-(methoxymethyl)-3-pyridinyl]urea
CID 68984572
3-(4,6-dimethylpyrimidin-2-yl)oxy-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 122258095
1-[3-fluoro-5-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 11660722

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]methyl]-3-(6-methyl-3-pyridinyl)urea?
The IUPAC name of 1-[[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]methyl]-3-(6-methyl-3-pyridinyl)urea (CID 68764112) is 1-[[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]methyl]-3-(6-methyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]methyl]-3-(6-methyl-3-pyridinyl)urea?
The canonical SMILES for 1-[[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]methyl]-3-(6-methyl-3-pyridinyl)urea is CC(=O)N1CCCC(Oc2cc(F)cc(CNC(=O)Nc3ccc(C)nc3)c2)C1.
What is the InChIKey of 1-[[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]methyl]-3-(6-methyl-3-pyridinyl)urea?
The InChIKey is MMMBNHSXAXHMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-14-5-6-18(12-23-14)25-21(28)24-11-16-8-17(22)10-20(9-16)29-19-4-3-7-26(13-19)15(2)27/h5-6,8-10,12,19H,3-4,7,11,13H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-[[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]methyl]-3-(6-methyl-3-pyridinyl)urea?
1-[[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]methyl]-3-(6-methyl-3-pyridinyl)urea has a molecular weight of 400.45 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]methyl]-3-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 68764112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).