1-(2-morpholin-4-ylethyl)-1-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

C19H26F3N3O3 — CID 90607466

IUPAC1-(2-morpholin-4-ylethyl)-1-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(CCN1CCOCC1)C1CCOCC1
InChIInChI=1S/C19H26F3N3O3/c20-19(21,22)15-2-1-3-16(14-15)23-18(26)25(17-4-10-27-11-5-17)7-6-24-8-12-28-13-9-24/h1-3,14,17H,4-13H2,(H,23,26)
InChIKeyFXIYXEBJIOBWKB-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.05
Rot. Bonds5

About 1-(2-morpholin-4-ylethyl)-1-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-(2-morpholin-4-ylethyl)-1-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 90607466) has the molecular formula C19H26F3N3O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-1-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-1-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID90607466
Molecular FormulaC19H26F3N3O3
Molecular Weight401.43 g/mol
Exact Mass401.19
IUPAC Name1-(2-morpholin-4-ylethyl)-1-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(CCN1CCOCC1)C1CCOCC1
InChIInChI=1S/C19H26F3N3O3/c20-19(21,22)15-2-1-3-16(14-15)23-18(26)25(17-4-10-27-11-5-17)7-6-24-8-12-28-13-9-24/h1-3,14,17H,4-13H2,(H,23,26)
InChIKeyFXIYXEBJIOBWKB-UHFFFAOYSA-N
XLogP3.05
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ylethyl)-1-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-1-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 90607466) is 1-(2-morpholin-4-ylethyl)-1-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-1-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-1-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)N(CCN1CCOCC1)C1CCOCC1.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-1-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is FXIYXEBJIOBWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O3/c20-19(21,22)15-2-1-3-16(14-15)23-18(26)25(17-4-10-27-11-5-17)7-6-24-8-12-28-13-9-24/h1-3,14,17H,4-13H2,(H,23,26).
What are the key properties of 1-(2-morpholin-4-ylethyl)-1-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(2-morpholin-4-ylethyl)-1-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 401.43 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-1-(oxan-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90607466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).