1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

C27H28F3N3O — CID 126696169

IUPAC1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H28F3N3O/c28-27(29,30)23-12-7-13-24(18-23)31-26(34)33(20-22-10-5-2-6-11-22)25-14-16-32(17-15-25)19-21-8-3-1-4-9-21/h1-13,18,25H,14-17,19-20H2,(H,31,34)
InChIKeyLJFCXEWQAUPMGG-UHFFFAOYSA-N
MW467.54 g/mol
LogP6.40
Rot. Bonds6

About 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 126696169) has the molecular formula C27H28F3N3O and a molecular weight of 467.54 g/mol. Its IUPAC name is 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID126696169
Molecular FormulaC27H28F3N3O
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Name1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H28F3N3O/c28-27(29,30)23-12-7-13-24(18-23)31-26(34)33(20-22-10-5-2-6-11-22)25-14-16-32(17-15-25)19-21-8-3-1-4-9-21/h1-13,18,25H,14-17,19-20H2,(H,31,34)
InChIKeyLJFCXEWQAUPMGG-UHFFFAOYSA-N
XLogP6.40
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Fluometuron
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3-cyclohexyl-6-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)pyrimidine-2,4(1H,3H)-dione
CID 45100448
1-[1-(2-Methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24898133
2-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1278179
3-(1-Benzylpiperidin-4-yl)-1-phenylurea
CID 4064342
N,N'-Di-(m-trifluoromethylphenyl)urea
CID 136250
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Fluprazine
CID 71153

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 126696169) is 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is LJFCXEWQAUPMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O/c28-27(29,30)23-12-7-13-24(18-23)31-26(34)33(20-22-10-5-2-6-11-22)25-14-16-32(17-15-25)19-21-8-3-1-4-9-21/h1-13,18,25H,14-17,19-20H2,(H,31,34).
What are the key properties of 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 467.54 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126696169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).