1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[4-(trifluoromethyl)phenyl]urea

C26H33F3N4O2 — CID 42699164

IUPAC1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCC(C)N(CCC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H33F3N4O2/c1-3-20(2)33(25(35)30-23-11-9-22(10-12-23)26(27,28)29)14-13-24(34)32-17-15-31(16-18-32)19-21-7-5-4-6-8-21/h4-12,20H,3,13-19H2,1-2H3,(H,30,35)
InChIKeyYQSILJWENBJPEC-UHFFFAOYSA-N
MW490.57 g/mol
LogP5.07
Rot. Bonds8

About 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[4-(trifluoromethyl)phenyl]urea

1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 42699164) has the molecular formula C26H33F3N4O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID42699164
Molecular FormulaC26H33F3N4O2
Molecular Weight490.57 g/mol
Exact Mass490.26
IUPAC Name1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCC(C)N(CCC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H33F3N4O2/c1-3-20(2)33(25(35)30-23-11-9-22(10-12-23)26(27,28)29)14-13-24(34)32-17-15-31(16-18-32)19-21-7-5-4-6-8-21/h4-12,20H,3,13-19H2,1-2H3,(H,30,35)
InChIKeyYQSILJWENBJPEC-UHFFFAOYSA-N
XLogP5.07
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[4-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[2-(trifluoromethyl)phenyl]urea
CID 42699157
1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 126711712
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
N-benzyl-3-[1-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]propanamide
CID 42698745
1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 2809988
1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea
CID 42572867
1-(4-benzylpiperazin-1-yl)-2-(butan-2-ylamino)ethanone
CID 60684325
1-benzyl-1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(4-nitrophenyl)urea
CID 3562244
1-(4-benzylpiperazin-1-yl)-3-[butyl(methyl)amino]propan-1-one
CID 109026864
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-cyclopropylacetamide
CID 113115363
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 42700280
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide
CID 42699656

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[4-(trifluoromethyl)phenyl]urea (CID 42699164) is 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[4-(trifluoromethyl)phenyl]urea is CCC(C)N(CCC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is YQSILJWENBJPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O2/c1-3-20(2)33(25(35)30-23-11-9-22(10-12-23)26(27,28)29)14-13-24(34)32-17-15-31(16-18-32)19-21-7-5-4-6-8-21/h4-12,20H,3,13-19H2,1-2H3,(H,30,35).
What are the key properties of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 490.57 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42699164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).