3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea

C22H15ClF3N5O3 — CID 58917184

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCN(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Oc2ccnc(-c3nnco3)c2)cc1
InChIInChI=1S/C22H15ClF3N5O3/c1-31(21(32)29-13-2-7-18(23)17(10-13)22(24,25)26)14-3-5-15(6-4-14)34-16-8-9-27-19(11-16)20-30-28-12-33-20/h2-12H,1H3,(H,29,32)
InChIKeyPZKZXQWJPASPPV-UHFFFAOYSA-N
MW489.84 g/mol
LogP6.26
Rot. Bonds5

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 58917184) has the molecular formula C22H15ClF3N5O3 and a molecular weight of 489.84 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID58917184
Molecular FormulaC22H15ClF3N5O3
Molecular Weight489.84 g/mol
Exact Mass489.08
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCN(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Oc2ccnc(-c3nnco3)c2)cc1
InChIInChI=1S/C22H15ClF3N5O3/c1-31(21(32)29-13-2-7-18(23)17(10-13)22(24,25)26)14-3-5-15(6-4-14)34-16-8-9-27-19(11-16)20-30-28-12-33-20/h2-12H,1H3,(H,29,32)
InChIKeyPZKZXQWJPASPPV-UHFFFAOYSA-N
XLogP6.26
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.84
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea (CID 58917184) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea is CN(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Oc2ccnc(-c3nnco3)c2)cc1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is PZKZXQWJPASPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N5O3/c1-31(21(32)29-13-2-7-18(23)17(10-13)22(24,25)26)14-3-5-15(6-4-14)34-16-8-9-27-19(11-16)20-30-28-12-33-20/h2-12H,1H3,(H,29,32).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea?
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 489.84 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 58917184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).