1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea

C16H21F4N3O2 — CID 72863043

IUPAC1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCN(C)C1(CNC(=O)Nc2cc(F)cc(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C16H21F4N3O2/c1-23(2)15(3-5-25-6-4-15)10-21-14(24)22-13-8-11(16(18,19)20)7-12(17)9-13/h7-9H,3-6,10H2,1-2H3,(H2,21,22,24)
InChIKeyVENNGOSGLYWLAN-UHFFFAOYSA-N
MW363.36 g/mol
LogP3.08
Rot. Bonds4

About 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea

1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 72863043) has the molecular formula C16H21F4N3O2 and a molecular weight of 363.36 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID72863043
Molecular FormulaC16H21F4N3O2
Molecular Weight363.36 g/mol
Exact Mass363.16
IUPAC Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCN(C)C1(CNC(=O)Nc2cc(F)cc(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C16H21F4N3O2/c1-23(2)15(3-5-25-6-4-15)10-21-14(24)22-13-8-11(16(18,19)20)7-12(17)9-13/h7-9H,3-6,10H2,1-2H3,(H2,21,22,24)
InChIKeyVENNGOSGLYWLAN-UHFFFAOYSA-N
XLogP3.08
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (CID 72863043) is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea is CN(C)C1(CNC(=O)Nc2cc(F)cc(C(F)(F)F)c2)CCOCC1.
What is the InChIKey of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is VENNGOSGLYWLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F4N3O2/c1-23(2)15(3-5-25-6-4-15)10-21-14(24)22-13-8-11(16(18,19)20)7-12(17)9-13/h7-9H,3-6,10H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 363.36 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 72863043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).