1-(2-benzylideneheptyl)-1-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea

C28H36F3N3O — CID 5139613

IUPAC1-(2-benzylideneheptyl)-1-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCCCC(=Cc1ccccc1)CN(CC1CCNCC1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H36F3N3O/c1-2-3-5-11-24(18-22-9-6-4-7-10-22)21-34(20-23-14-16-32-17-15-23)27(35)33-26-13-8-12-25(19-26)28(29,30)31/h4,6-10,12-13,18-19,23,32H,2-3,5,11,14-17,20-21H2,1H3,(H,33,35)
InChIKeyYCAMZEZCQFDJGO-UHFFFAOYSA-N
MW487.61 g/mol
LogP7.20
Rot. Bonds10

About 1-(2-benzylideneheptyl)-1-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea

1-(2-benzylideneheptyl)-1-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 5139613) has the molecular formula C28H36F3N3O and a molecular weight of 487.61 g/mol. Its IUPAC name is 1-(2-benzylideneheptyl)-1-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-benzylideneheptyl)-1-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID5139613
Molecular FormulaC28H36F3N3O
Molecular Weight487.61 g/mol
Exact Mass487.28
IUPAC Name1-(2-benzylideneheptyl)-1-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCCCC(=Cc1ccccc1)CN(CC1CCNCC1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H36F3N3O/c1-2-3-5-11-24(18-22-9-6-4-7-10-22)21-34(20-23-14-16-32-17-15-23)27(35)33-26-13-8-12-25(19-26)28(29,30)31/h4,6-10,12-13,18-19,23,32H,2-3,5,11,14-17,20-21H2,1H3,(H,33,35)
InChIKeyYCAMZEZCQFDJGO-UHFFFAOYSA-N
XLogP7.20
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-benzylideneheptyl)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1H-indol-3-yl)ethyl]urea
CID 3963616
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
1-cyclohexyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42697656
1-benzyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 6173194
2-oxo-N-[3-(trifluoromethyl)phenyl]nonanamide
CID 91423185
1-(2-benzylideneheptyl)-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea
CID 3576994
1-benzyl-1-(1-butylsulfanylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 145278496
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
N-[3-(hexanoylamino)phenyl]piperidine-4-carboxamide
CID 54794464
1-(2-aminoethyl)-1-propyl-3-[3-(trifluoromethyl)phenyl]urea
CID 61349730
1-ethyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea
CID 3346401
3-[3-(trifluoromethyl)anilino]hex-2-enoic acid
CID 69353361

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylideneheptyl)-1-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-benzylideneheptyl)-1-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 5139613) is 1-(2-benzylideneheptyl)-1-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-benzylideneheptyl)-1-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-benzylideneheptyl)-1-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea is CCCCCC(=Cc1ccccc1)CN(CC1CCNCC1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-benzylideneheptyl)-1-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is YCAMZEZCQFDJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O/c1-2-3-5-11-24(18-22-9-6-4-7-10-22)21-34(20-23-14-16-32-17-15-23)27(35)33-26-13-8-12-25(19-26)28(29,30)31/h4,6-10,12-13,18-19,23,32H,2-3,5,11,14-17,20-21H2,1H3,(H,33,35).
What are the key properties of 1-(2-benzylideneheptyl)-1-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(2-benzylideneheptyl)-1-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 487.61 g/mol, XLogP of 7.20, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylideneheptyl)-1-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 5139613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).