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

C21H23F3N2O2 — CID 38286451

IUPAC1-[(4-phenyloxan-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(C(F)(F)F)c1)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C21H23F3N2O2/c22-21(23,24)18-8-4-5-16(13-18)14-25-19(27)26-15-20(9-11-28-12-10-20)17-6-2-1-3-7-17/h1-8,13H,9-12,14-15H2,(H2,25,26,27)
InChIKeyYFXURNIINPDPKG-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.25
Rot. Bonds5

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

1-[(4-phenyloxan-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 38286451) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 1-[(4-phenyloxan-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(4-phenyloxan-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID38286451
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name1-[(4-phenyloxan-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(C(F)(F)F)c1)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C21H23F3N2O2/c22-21(23,24)18-8-4-5-16(13-18)14-25-19(27)26-15-20(9-11-28-12-10-20)17-6-2-1-3-7-17/h1-8,13H,9-12,14-15H2,(H2,25,26,27)
InChIKeyYFXURNIINPDPKG-UHFFFAOYSA-N
XLogP4.25
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(4-phenyloxan-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea with MolForge

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Related Compounds

N-benzyl-4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carboxamide
CID 16190976
N-benzyl-4-(3-fluorobenzyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 16190463
1-[(4-Fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]urea
CID 38279896
1-((4-phenyltetrahydro-2H-pyran-4-yl)methyl)-3-(2-(trifluoromethyl)phenyl)urea
CID 45504507
N'-[(3-fluorophenyl)methyl]-N-methyl-N-[(4-methyloxan-4-yl)methyl]urea
CID 71686940
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-[(4-Fluorophenyl)methyl]-3-[(4-methyloxan-4-yl)methyl]urea
CID 110875703
US20240262804, Example 279
CID 172430405
US20240262804, Example 280
CID 172430406
1-allyl-3-((4-phenyltetrahydro-2H-pyran-4-yl)methyl)urea
CID 45561194
N1-(4-fluorobenzyl)-N2-((4-phenyltetrahydro-2H-pyran-4-yl)methyl)oxalamide
CID 27451658

Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenyloxan-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[(4-phenyloxan-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea (CID 38286451) is 1-[(4-phenyloxan-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(4-phenyloxan-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(4-phenyloxan-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea is O=C(NCc1cccc(C(F)(F)F)c1)NCC1(c2ccccc2)CCOCC1.
What is the InChIKey of 1-[(4-phenyloxan-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is YFXURNIINPDPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c22-21(23,24)18-8-4-5-16(13-18)14-25-19(27)26-15-20(9-11-28-12-10-20)17-6-2-1-3-7-17/h1-8,13H,9-12,14-15H2,(H2,25,26,27).
What are the key properties of 1-[(4-phenyloxan-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
1-[(4-phenyloxan-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 392.42 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-phenyloxan-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 38286451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).