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

C21H27FN4O — CID 87004078

IUPAC1-[(3-fluorophenyl)methyl]-1-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea
SMILESCC1CCN(c2ccc(CNC(=O)N(C)Cc3cccc(F)c3)cn2)CC1
InChIInChI=1S/C21H27FN4O/c1-16-8-10-26(11-9-16)20-7-6-18(13-23-20)14-24-21(27)25(2)15-17-4-3-5-19(22)12-17/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,24,27)
InChIKeyXABIQKAWSFZUEV-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.80
Rot. Bonds5

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

1-[(3-fluorophenyl)methyl]-1-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea (PubChem CID 87004078) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-1-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-1-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea
PubChem CID87004078
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name1-[(3-fluorophenyl)methyl]-1-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea
SMILESCC1CCN(c2ccc(CNC(=O)N(C)Cc3cccc(F)c3)cn2)CC1
InChIInChI=1S/C21H27FN4O/c1-16-8-10-26(11-9-16)20-7-6-18(13-23-20)14-24-21(27)25(2)15-17-4-3-5-19(22)12-17/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,24,27)
InChIKeyXABIQKAWSFZUEV-UHFFFAOYSA-N
XLogP3.80
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluorophenoxy)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide
CID 86995978
1-methyl-1-(3-methylcyclohexyl)-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea
CID 112835433
1-[(3-fluorophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]urea
CID 78892593
1-ethyl-1-(2-hydroxyethyl)-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea
CID 110896030
1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(2-phenylethyl)urea
CID 55739819
4-(dimethylamino)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]benzamide
CID 55846067
2-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55749921
1-benzyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-methylurea
CID 60610844
3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea
CID 60610815
3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 78891504
3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea
CID 55794420
2-(3-fluorophenoxy)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]propanamide
CID 86984881

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-1-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-1-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea (CID 87004078) is 1-[(3-fluorophenyl)methyl]-1-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-1-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-1-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea is CC1CCN(c2ccc(CNC(=O)N(C)Cc3cccc(F)c3)cn2)CC1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-1-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea?
The InChIKey is XABIQKAWSFZUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-16-8-10-26(11-9-16)20-7-6-18(13-23-20)14-24-21(27)25(2)15-17-4-3-5-19(22)12-17/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,24,27).
What are the key properties of 1-[(3-fluorophenyl)methyl]-1-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea?
1-[(3-fluorophenyl)methyl]-1-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea has a molecular weight of 370.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-1-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 87004078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).