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

C25H25F3N4O — CID 2809988

IUPAC1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H25F3N4O/c26-25(27,28)20-6-8-21(9-7-20)29-24(33)30-22-10-12-23(13-11-22)32-16-14-31(15-17-32)18-19-4-2-1-3-5-19/h1-13H,14-18H2,(H2,29,30,33)
InChIKeyQSSMCMBVUJVRFG-UHFFFAOYSA-N
MW454.50 g/mol
LogP5.67
Rot. Bonds5

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

1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 2809988) has the molecular formula C25H25F3N4O and a molecular weight of 454.50 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID2809988
Molecular FormulaC25H25F3N4O
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Name1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H25F3N4O/c26-25(27,28)20-6-8-21(9-7-20)29-24(33)30-22-10-12-23(13-11-22)32-16-14-31(15-17-32)18-19-4-2-1-3-5-19/h1-13H,14-18H2,(H2,29,30,33)
InChIKeyQSSMCMBVUJVRFG-UHFFFAOYSA-N
XLogP5.67
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-phenyl-5-(trifluoromethyl)benzamide
CID 160823841
2-(4-phenylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1051921
N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 91268853
1-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-3-phenylurea
CID 113028774
N-(phenylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
CID 24618129
N-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-4-tert-butylbenzamide
CID 46669454
1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 126711712
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 162370226
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
CID 1128763
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-iodobenzamide
CID 2945842
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide
CID 16619728
1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one
CID 100934736

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 2809988) is 1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is QSSMCMBVUJVRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O/c26-25(27,28)20-6-8-21(9-7-20)29-24(33)30-22-10-12-23(13-11-22)32-16-14-31(15-17-32)18-19-4-2-1-3-5-19/h1-13H,14-18H2,(H2,29,30,33).
What are the key properties of 1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 454.50 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2809988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).