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

C20H21F4N3O2 — CID 4588068

IUPAC1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC(c1ccc(F)cc1)N1CCOCC1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F4N3O2/c21-16-6-4-14(5-7-16)18(27-8-10-29-11-9-27)13-25-19(28)26-17-3-1-2-15(12-17)20(22,23)24/h1-7,12,18H,8-11,13H2,(H2,25,26,28)
InChIKeyQBSMMROXJKBQNJ-UHFFFAOYSA-N
MW411.40 g/mol
LogP4.04
Rot. Bonds5

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

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 4588068) has the molecular formula C20H21F4N3O2 and a molecular weight of 411.40 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID4588068
Molecular FormulaC20H21F4N3O2
Molecular Weight411.40 g/mol
Exact Mass411.16
IUPAC Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC(c1ccc(F)cc1)N1CCOCC1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F4N3O2/c21-16-6-4-14(5-7-16)18(27-8-10-29-11-9-27)13-25-19(28)26-17-3-1-2-15(12-17)20(22,23)24/h1-7,12,18H,8-11,13H2,(H2,25,26,28)
InChIKeyQBSMMROXJKBQNJ-UHFFFAOYSA-N
XLogP4.04
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 4588068) is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(NCC(c1ccc(F)cc1)N1CCOCC1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is QBSMMROXJKBQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O2/c21-16-6-4-14(5-7-16)18(27-8-10-29-11-9-27)13-25-19(28)26-17-3-1-2-15(12-17)20(22,23)24/h1-7,12,18H,8-11,13H2,(H2,25,26,28).
What are the key properties of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 411.40 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4588068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).