1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea

C26H23F3N6O4 — CID 58917235

IUPAC1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESO=C(Nc1ccc(Oc2ccnc(-c3nnco3)c2)cc1)Nc1cc(CN2CCOCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H23F3N6O4/c27-26(28,29)18-11-17(15-35-7-9-37-10-8-35)12-20(13-18)33-25(36)32-19-1-3-21(4-2-19)39-22-5-6-30-23(14-22)24-34-31-16-38-24/h1-6,11-14,16H,7-10,15H2,(H2,32,33,36)
InChIKeyBZDOAFOMHHXZOH-UHFFFAOYSA-N
MW540.50 g/mol
LogP5.42
Rot. Bonds7

About 1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea

1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 58917235) has the molecular formula C26H23F3N6O4 and a molecular weight of 540.50 g/mol. Its IUPAC name is 1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID58917235
Molecular FormulaC26H23F3N6O4
Molecular Weight540.50 g/mol
Exact Mass540.17
IUPAC Name1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESO=C(Nc1ccc(Oc2ccnc(-c3nnco3)c2)cc1)Nc1cc(CN2CCOCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H23F3N6O4/c27-26(28,29)18-11-17(15-35-7-9-37-10-8-35)12-20(13-18)33-25(36)32-19-1-3-21(4-2-19)39-22-5-6-30-23(14-22)24-34-31-16-38-24/h1-6,11-14,16H,7-10,15H2,(H2,32,33,36)
InChIKeyBZDOAFOMHHXZOH-UHFFFAOYSA-N
XLogP5.42
TPSA114.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.50
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea (CID 58917235) is 1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea is O=C(Nc1ccc(Oc2ccnc(-c3nnco3)c2)cc1)Nc1cc(CN2CCOCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is BZDOAFOMHHXZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O4/c27-26(28,29)18-11-17(15-35-7-9-37-10-8-35)12-20(13-18)33-25(36)32-19-1-3-21(4-2-19)39-22-5-6-30-23(14-22)24-34-31-16-38-24/h1-6,11-14,16H,7-10,15H2,(H2,32,33,36).
What are the key properties of 1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 540.50 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 58917235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).