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

C24H15F3N2O — CID 101497992

IUPAC1-pyren-1-yl-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C24H15F3N2O/c25-24(26,27)17-8-10-18(11-9-17)28-23(30)29-20-13-7-16-5-4-14-2-1-3-15-6-12-19(20)22(16)21(14)15/h1-13H,(H2,28,29,30)
InChIKeyOQMXLYCYGNRWLG-UHFFFAOYSA-N
MW404.39 g/mol
LogP7.25
Rot. Bonds2

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

1-pyren-1-yl-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 101497992) has the molecular formula C24H15F3N2O and a molecular weight of 404.39 g/mol. Its IUPAC name is 1-pyren-1-yl-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-pyren-1-yl-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID101497992
Molecular FormulaC24H15F3N2O
Molecular Weight404.39 g/mol
Exact Mass404.11
IUPAC Name1-pyren-1-yl-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C24H15F3N2O/c25-24(26,27)17-8-10-18(11-9-17)28-23(30)29-20-13-7-16-5-4-14-2-1-3-15-6-12-19(20)22(16)21(14)15/h1-13H,(H2,28,29,30)
InChIKeyOQMXLYCYGNRWLG-UHFFFAOYSA-N
XLogP7.25
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.39
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 97161924
1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61315174
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzenesulfonic acid
CID 155294955
1-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 727768
1-naphthalen-1-yl-3-[4-(naphthalen-1-ylcarbamoylamino)phenyl]urea
CID 23966866
1-(2-ethynylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 135073242
1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 108896183
N'-(5-hydroxynaphthalen-1-yl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108509442
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
5-fluoro-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 57011310
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282
1-[4-(trifluoromethyl)phenyl]-3-[[6-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-pyridinyl]methyl]urea
CID 122226336

Frequently Asked Questions

What is the IUPAC name of 1-pyren-1-yl-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-pyren-1-yl-3-[4-(trifluoromethyl)phenyl]urea (CID 101497992) is 1-pyren-1-yl-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-pyren-1-yl-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-pyren-1-yl-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-pyren-1-yl-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is OQMXLYCYGNRWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2O/c25-24(26,27)17-8-10-18(11-9-17)28-23(30)29-20-13-7-16-5-4-14-2-1-3-15-6-12-19(20)22(16)21(14)15/h1-13H,(H2,28,29,30).
What are the key properties of 1-pyren-1-yl-3-[4-(trifluoromethyl)phenyl]urea?
1-pyren-1-yl-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 404.39 g/mol, XLogP of 7.25, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyren-1-yl-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 101497992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).