1-(1-methylpiperidin-4-yl)-3-[[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]urea

C16H22F3N3O — CID 143176581

IUPAC1-(1-methylpiperidin-4-yl)-3-[[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]urea
SMILESCN1CCC(NC(=O)NCC2=C(C(F)(F)F)C=CCC=C2)CC1
InChIInChI=1S/C16H22F3N3O/c1-22-9-7-13(8-10-22)21-15(23)20-11-12-5-3-2-4-6-14(12)16(17,18)19/h3-6,13H,2,7-11H2,1H3,(H2,20,21,23)
InChIKeyZPEQNBLGBHLOSX-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.75
Rot. Bonds3

About 1-(1-methylpiperidin-4-yl)-3-[[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]urea

1-(1-methylpiperidin-4-yl)-3-[[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]urea (PubChem CID 143176581) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is 1-(1-methylpiperidin-4-yl)-3-[[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]urea.

Molecular Properties

Compound Name1-(1-methylpiperidin-4-yl)-3-[[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]urea
PubChem CID143176581
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC Name1-(1-methylpiperidin-4-yl)-3-[[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]urea
SMILESCN1CCC(NC(=O)NCC2=C(C(F)(F)F)C=CCC=C2)CC1
InChIInChI=1S/C16H22F3N3O/c1-22-9-7-13(8-10-22)21-15(23)20-11-12-5-3-2-4-6-14(12)16(17,18)19/h3-6,13H,2,7-11H2,1H3,(H2,20,21,23)
InChIKeyZPEQNBLGBHLOSX-UHFFFAOYSA-N
XLogP2.75
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-4-yl)-3-[[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]urea?
The IUPAC name of 1-(1-methylpiperidin-4-yl)-3-[[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]urea (CID 143176581) is 1-(1-methylpiperidin-4-yl)-3-[[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]urea.
What is the SMILES notation for 1-(1-methylpiperidin-4-yl)-3-[[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]urea?
The canonical SMILES for 1-(1-methylpiperidin-4-yl)-3-[[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]urea is CN1CCC(NC(=O)NCC2=C(C(F)(F)F)C=CCC=C2)CC1.
What is the InChIKey of 1-(1-methylpiperidin-4-yl)-3-[[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]urea?
The InChIKey is ZPEQNBLGBHLOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O/c1-22-9-7-13(8-10-22)21-15(23)20-11-12-5-3-2-4-6-14(12)16(17,18)19/h3-6,13H,2,7-11H2,1H3,(H2,20,21,23).
What are the key properties of 1-(1-methylpiperidin-4-yl)-3-[[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]urea?
1-(1-methylpiperidin-4-yl)-3-[[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]urea has a molecular weight of 329.37 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-4-yl)-3-[[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]urea is sourced from PubChem (CID 143176581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).