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

C27H28F3N3O — CID 126711712

IUPAC1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H28F3N3O/c28-27(29,30)23-11-13-24(14-12-23)31-26(34)33(20-22-9-5-2-6-10-22)25-15-17-32(18-16-25)19-21-7-3-1-4-8-21/h1-14,25H,15-20H2,(H,31,34)
InChIKeyIWJOVQBPCVWHLK-UHFFFAOYSA-N
MW467.54 g/mol
LogP6.40
Rot. Bonds6

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

1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 126711712) 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-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID126711712
Molecular FormulaC27H28F3N3O
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Name1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H28F3N3O/c28-27(29,30)23-11-13-24(14-12-23)31-26(34)33(20-22-9-5-2-6-10-22)25-15-17-32(18-16-25)19-21-7-3-1-4-8-21/h1-14,25H,15-20H2,(H,31,34)
InChIKeyIWJOVQBPCVWHLK-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

1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]urea
CID 141100659
1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42704267
1-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylsulfanylphenyl)urea
CID 42696418
1-[(4-methylphenyl)methyl]-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-phenylurea
CID 59059109
1-(1-benzylpiperidin-4-yl)-1-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)urea
CID 42702435
1-benzyl-1-[1-(3,3-difluorobutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 157194086
1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea
CID 126711674
1-benzyl-1-[1-(3-methylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 126696222
1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 2809988
1-benzyl-1-[1-[[3-benzyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydroimidazol-5-yl]methyl]piperidin-4-yl]-3-methylurea
CID 70030512
1-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42703390
3-(4-acetylphenyl)-1-(1-benzylpiperidin-4-yl)-1-butylurea
CID 141100652

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea (CID 126711712) is 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is IWJOVQBPCVWHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O/c28-27(29,30)23-11-13-24(14-12-23)31-26(34)33(20-22-9-5-2-6-10-22)25-15-17-32(18-16-25)19-21-7-3-1-4-8-21/h1-14,25H,15-20H2,(H,31,34).
What are the key properties of 1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(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-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126711712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).