1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C19H17F6N3O3 — CID 2810759

IUPAC1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C19H17F6N3O3/c20-18(21,22)12-1-6-16(28-7-9-30-10-8-28)15(11-12)27-17(29)26-13-2-4-14(5-3-13)31-19(23,24)25/h1-6,11H,7-10H2,(H2,26,27,29)
InChIKeyYZPKLXTWTKRJNV-UHFFFAOYSA-N
MW449.35 g/mol
LogP5.08
Rot. Bonds4

About 1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 2810759) has the molecular formula C19H17F6N3O3 and a molecular weight of 449.35 g/mol. Its IUPAC name is 1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID2810759
Molecular FormulaC19H17F6N3O3
Molecular Weight449.35 g/mol
Exact Mass449.12
IUPAC Name1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C19H17F6N3O3/c20-18(21,22)12-1-6-16(28-7-9-30-10-8-28)15(11-12)27-17(29)26-13-2-4-14(5-3-13)31-19(23,24)25/h1-6,11H,7-10H2,(H2,26,27,29)
InChIKeyYZPKLXTWTKRJNV-UHFFFAOYSA-N
XLogP5.08
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.35
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 2810759) is 1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of 1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is YZPKLXTWTKRJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N3O3/c20-18(21,22)12-1-6-16(28-7-9-30-10-8-28)15(11-12)27-17(29)26-13-2-4-14(5-3-13)31-19(23,24)25/h1-6,11H,7-10H2,(H2,26,27,29).
What are the key properties of 1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 449.35 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 2810759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).