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

C26H33F3N4O2 — CID 42699157

IUPAC1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCC(C)N(CCC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C26H33F3N4O2/c1-3-20(2)33(25(35)30-23-12-8-7-11-22(23)26(27,28)29)14-13-24(34)32-17-15-31(16-18-32)19-21-9-5-4-6-10-21/h4-12,20H,3,13-19H2,1-2H3,(H,30,35)
InChIKeyBUKGUOFIUGEQIZ-UHFFFAOYSA-N
MW490.57 g/mol
LogP5.07
Rot. Bonds8

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

1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 42699157) 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-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID42699157
Molecular FormulaC26H33F3N4O2
Molecular Weight490.57 g/mol
Exact Mass490.26
IUPAC Name1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCC(C)N(CCC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C26H33F3N4O2/c1-3-20(2)33(25(35)30-23-12-8-7-11-22(23)26(27,28)29)14-13-24(34)32-17-15-31(16-18-32)19-21-9-5-4-6-10-21/h4-12,20H,3,13-19H2,1-2H3,(H,30,35)
InChIKeyBUKGUOFIUGEQIZ-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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[2-(trifluoromethyl)phenyl]urea (CID 42699157) is 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[2-(trifluoromethyl)phenyl]urea is CCC(C)N(CCC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is BUKGUOFIUGEQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O2/c1-3-20(2)33(25(35)30-23-12-8-7-11-22(23)26(27,28)29)14-13-24(34)32-17-15-31(16-18-32)19-21-9-5-4-6-10-21/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-[2-(trifluoromethyl)phenyl]urea?
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butan-2-yl-3-[2-(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-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42699157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).