3-(2-fluoro-5-methylphenyl)-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea

C22H18FN5O3 — CID 58917208

IUPAC3-(2-fluoro-5-methylphenyl)-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCc1ccc(F)c(NC(=O)N(C)c2ccc(Oc3ccnc(-c4nnco4)c3)cc2)c1
InChIInChI=1S/C22H18FN5O3/c1-14-3-8-18(23)19(11-14)26-22(29)28(2)15-4-6-16(7-5-15)31-17-9-10-24-20(12-17)21-27-25-13-30-21/h3-13H,1-2H3,(H,26,29)
InChIKeyPZPNRTBDGRMNIU-UHFFFAOYSA-N
MW419.42 g/mol
LogP5.04
Rot. Bonds5

About 3-(2-fluoro-5-methylphenyl)-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea

3-(2-fluoro-5-methylphenyl)-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 58917208) has the molecular formula C22H18FN5O3 and a molecular weight of 419.42 g/mol. Its IUPAC name is 3-(2-fluoro-5-methylphenyl)-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name3-(2-fluoro-5-methylphenyl)-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID58917208
Molecular FormulaC22H18FN5O3
Molecular Weight419.42 g/mol
Exact Mass419.14
IUPAC Name3-(2-fluoro-5-methylphenyl)-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCc1ccc(F)c(NC(=O)N(C)c2ccc(Oc3ccnc(-c4nnco4)c3)cc2)c1
InChIInChI=1S/C22H18FN5O3/c1-14-3-8-18(23)19(11-14)26-22(29)28(2)15-4-6-16(7-5-15)31-17-9-10-24-20(12-17)21-27-25-13-30-21/h3-13H,1-2H3,(H,26,29)
InChIKeyPZPNRTBDGRMNIU-UHFFFAOYSA-N
XLogP5.04
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.42
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-5-methylphenyl)-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 3-(2-fluoro-5-methylphenyl)-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea (CID 58917208) is 3-(2-fluoro-5-methylphenyl)-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 3-(2-fluoro-5-methylphenyl)-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 3-(2-fluoro-5-methylphenyl)-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea is Cc1ccc(F)c(NC(=O)N(C)c2ccc(Oc3ccnc(-c4nnco4)c3)cc2)c1.
What is the InChIKey of 3-(2-fluoro-5-methylphenyl)-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is PZPNRTBDGRMNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3/c1-14-3-8-18(23)19(11-14)26-22(29)28(2)15-4-6-16(7-5-15)31-17-9-10-24-20(12-17)21-27-25-13-30-21/h3-13H,1-2H3,(H,26,29).
What are the key properties of 3-(2-fluoro-5-methylphenyl)-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea?
3-(2-fluoro-5-methylphenyl)-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 419.42 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-5-methylphenyl)-1-methyl-1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 58917208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).