1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea

C17H22F4N2O3 — CID 86838192

IUPAC1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESO=C(NCCOCC(F)(F)F)NCC1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C17H22F4N2O3/c18-14-3-1-13(2-4-14)16(5-8-25-9-6-16)11-23-15(24)22-7-10-26-12-17(19,20)21/h1-4H,5-12H2,(H2,22,23,24)
InChIKeyWESBBCBZUGAQFU-UHFFFAOYSA-N
MW378.37 g/mol
LogP2.75
Rot. Bonds7

About 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea

1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea (PubChem CID 86838192) has the molecular formula C17H22F4N2O3 and a molecular weight of 378.37 g/mol. Its IUPAC name is 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea.

Molecular Properties

Compound Name1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
PubChem CID86838192
Molecular FormulaC17H22F4N2O3
Molecular Weight378.37 g/mol
Exact Mass378.16
IUPAC Name1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESO=C(NCCOCC(F)(F)F)NCC1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C17H22F4N2O3/c18-14-3-1-13(2-4-14)16(5-8-25-9-6-16)11-23-15(24)22-7-10-26-12-17(19,20)21/h1-4H,5-12H2,(H2,22,23,24)
InChIKeyWESBBCBZUGAQFU-UHFFFAOYSA-N
XLogP2.75
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-ethoxyethyl)-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111894765
2-(3-fluorophenyl)-N-[2-[[4-(4-fluorophenyl)oxan-4-yl]methylcarbamoylamino]ethyl]acetamide
CID 86874981
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 27453183
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450186
1-cycloheptyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]urea
CID 71796603
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]adamantane-1-carboxamide
CID 27450003
3-fluoro-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450060
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,6-dimethylbenzamide
CID 71869222
2-[[4-(4-fluorophenyl)oxan-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119182430
3,4-difluoro-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450150
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-pentylurea
CID 78885818
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 60524701

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The IUPAC name of 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea (CID 86838192) is 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea.
What is the SMILES notation for 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The canonical SMILES for 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea is O=C(NCCOCC(F)(F)F)NCC1(c2ccc(F)cc2)CCOCC1.
What is the InChIKey of 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The InChIKey is WESBBCBZUGAQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F4N2O3/c18-14-3-1-13(2-4-14)16(5-8-25-9-6-16)11-23-15(24)22-7-10-26-12-17(19,20)21/h1-4H,5-12H2,(H2,22,23,24).
What are the key properties of 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea has a molecular weight of 378.37 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea is sourced from PubChem (CID 86838192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).