1-(oxan-4-yl)-3-(3-phenylpropyl)-1-(2,2,2-trifluoroethyl)urea

C17H23F3N2O2 — CID 71796152

IUPAC1-(oxan-4-yl)-3-(3-phenylpropyl)-1-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCCCc1ccccc1)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C17H23F3N2O2/c18-17(19,20)13-22(15-8-11-24-12-9-15)16(23)21-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,21,23)
InChIKeyUJSXQBZTXWONBQ-UHFFFAOYSA-N
MW344.38 g/mol
LogP3.37
Rot. Bonds6

About 1-(oxan-4-yl)-3-(3-phenylpropyl)-1-(2,2,2-trifluoroethyl)urea

1-(oxan-4-yl)-3-(3-phenylpropyl)-1-(2,2,2-trifluoroethyl)urea (PubChem CID 71796152) has the molecular formula C17H23F3N2O2 and a molecular weight of 344.38 g/mol. Its IUPAC name is 1-(oxan-4-yl)-3-(3-phenylpropyl)-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(oxan-4-yl)-3-(3-phenylpropyl)-1-(2,2,2-trifluoroethyl)urea
PubChem CID71796152
Molecular FormulaC17H23F3N2O2
Molecular Weight344.38 g/mol
Exact Mass344.17
IUPAC Name1-(oxan-4-yl)-3-(3-phenylpropyl)-1-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCCCc1ccccc1)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C17H23F3N2O2/c18-17(19,20)13-22(15-8-11-24-12-9-15)16(23)21-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,21,23)
InChIKeyUJSXQBZTXWONBQ-UHFFFAOYSA-N
XLogP3.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-phenylpropyl)morpholine-4-carboxamide
CID 1973120
N-[2-(4-fluorophenyl)ethyl]morpholine-4-carboxamide
CID 831447
N-(4-phenylbutan-2-yl)morpholine-4-carboxamide
CID 2915222
1-(3-Morpholin-4-ylpropyl)-3-(2-phenylethyl)urea
CID 38155390
1-(Oxan-4-ylmethyl)-3-(3-phenylpropyl)urea
CID 108913037
1-(2-Morpholin-4-ylethyl)-3-(4-phenylbutyl)urea
CID 118398512
1-(2-Morpholin-4-ylethyl)-3-(3-phenylpropyl)urea
CID 34702817
4-ethoxy-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxamide
CID 47069356
3-benzhydryl-1-(tetrahydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)urea
CID 71796151
1-Cycloheptyl-3-{[4-(4-fluorophenyl)oxan-4-yl]methyl}urea
CID 71796603
1-N-(1,1,1-trifluoro-3-phenylpropan-2-yl)piperidine-1,4-dicarboxamide
CID 71915957
1-[1-(3,4-Difluorophenyl)ethyl]-3-[2-(4-methoxypiperidin-1-yl)ethyl]urea
CID 71923833

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-3-(3-phenylpropyl)-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(oxan-4-yl)-3-(3-phenylpropyl)-1-(2,2,2-trifluoroethyl)urea (CID 71796152) is 1-(oxan-4-yl)-3-(3-phenylpropyl)-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(oxan-4-yl)-3-(3-phenylpropyl)-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(oxan-4-yl)-3-(3-phenylpropyl)-1-(2,2,2-trifluoroethyl)urea is O=C(NCCCc1ccccc1)N(CC(F)(F)F)C1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-3-(3-phenylpropyl)-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is UJSXQBZTXWONBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O2/c18-17(19,20)13-22(15-8-11-24-12-9-15)16(23)21-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,21,23).
What are the key properties of 1-(oxan-4-yl)-3-(3-phenylpropyl)-1-(2,2,2-trifluoroethyl)urea?
1-(oxan-4-yl)-3-(3-phenylpropyl)-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 344.38 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-3-(3-phenylpropyl)-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 71796152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).