1-[5,5-bis(4-fluorophenyl)pentyl]-3-(4-methylphenyl)urea

C25H26F2N2O — CID 159537469

IUPAC1-[5,5-bis(4-fluorophenyl)pentyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCCCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H26F2N2O/c1-18-5-15-23(16-6-18)29-25(30)28-17-3-2-4-24(19-7-11-21(26)12-8-19)20-9-13-22(27)14-10-20/h5-16,24H,2-4,17H2,1H3,(H2,28,29,30)
InChIKeyICCCPKNQVQMYTB-UHFFFAOYSA-N
MW408.49 g/mol
LogP6.40
Rot. Bonds8

About 1-[5,5-bis(4-fluorophenyl)pentyl]-3-(4-methylphenyl)urea

1-[5,5-bis(4-fluorophenyl)pentyl]-3-(4-methylphenyl)urea (PubChem CID 159537469) has the molecular formula C25H26F2N2O and a molecular weight of 408.49 g/mol. Its IUPAC name is 1-[5,5-bis(4-fluorophenyl)pentyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[5,5-bis(4-fluorophenyl)pentyl]-3-(4-methylphenyl)urea
PubChem CID159537469
Molecular FormulaC25H26F2N2O
Molecular Weight408.49 g/mol
Exact Mass408.20
IUPAC Name1-[5,5-bis(4-fluorophenyl)pentyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCCCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H26F2N2O/c1-18-5-15-23(16-6-18)29-25(30)28-17-3-2-4-24(19-7-11-21(26)12-8-19)20-9-13-22(27)14-10-20/h5-16,24H,2-4,17H2,1H3,(H2,28,29,30)
InChIKeyICCCPKNQVQMYTB-UHFFFAOYSA-N
XLogP6.40
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-octadecylurea
CID 4518520
7-[(4-fluorophenyl)carbamoylamino]heptanoic acid
CID 24689965
1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride
CID 163284843
3-(carboxymethylcarbamoylamino)-7-[(4-methylphenyl)carbamoylamino]heptanoic acid
CID 143672011
N-[4-[1-(4-acetamidophenyl)-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]pentyl]phenyl]acetamide
CID 162652621
N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-4-methylbenzamide
CID 11554953
1-fluoro-4-[1-(4-methylphenyl)pentyl]benzene
CID 59102457
1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea
CID 47103513
N-[4,4-bis(4-fluorophenyl)butyl]-2-(methylamino)acetamide
CID 18418681
1-(4-methylphenyl)-3-(3-sulfamoylpropyl)urea
CID 61131417
1-[2-(methylamino)ethyl]-3-(4-methylphenyl)urea
CID 62659113
2-(4-fluorophenyl)-2-hydroxy-N-(4-methylphenyl)acetamide
CID 82132590

Frequently Asked Questions

What is the IUPAC name of 1-[5,5-bis(4-fluorophenyl)pentyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[5,5-bis(4-fluorophenyl)pentyl]-3-(4-methylphenyl)urea (CID 159537469) is 1-[5,5-bis(4-fluorophenyl)pentyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[5,5-bis(4-fluorophenyl)pentyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[5,5-bis(4-fluorophenyl)pentyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NCCCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[5,5-bis(4-fluorophenyl)pentyl]-3-(4-methylphenyl)urea?
The InChIKey is ICCCPKNQVQMYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O/c1-18-5-15-23(16-6-18)29-25(30)28-17-3-2-4-24(19-7-11-21(26)12-8-19)20-9-13-22(27)14-10-20/h5-16,24H,2-4,17H2,1H3,(H2,28,29,30).
What are the key properties of 1-[5,5-bis(4-fluorophenyl)pentyl]-3-(4-methylphenyl)urea?
1-[5,5-bis(4-fluorophenyl)pentyl]-3-(4-methylphenyl)urea has a molecular weight of 408.49 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,5-bis(4-fluorophenyl)pentyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 159537469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).