3-[2-(3,5-dimethylphenoxy)-6-fluorophenyl]-1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea

C20H21FN4O3 — CID 132972570

IUPAC3-[2-(3,5-dimethylphenoxy)-6-fluorophenyl]-1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea
SMILESCc1cc(C)cc(Oc2cccc(F)c2NC(=O)N(C)Cc2nnc(C)o2)c1
InChIInChI=1S/C20H21FN4O3/c1-12-8-13(2)10-15(9-12)28-17-7-5-6-16(21)19(17)22-20(26)25(4)11-18-24-23-14(3)27-18/h5-10H,11H2,1-4H3,(H,22,26)
InChIKeyOBGWRLSYVDUKBN-UHFFFAOYSA-N
MW384.41 g/mol
LogP4.59
Rot. Bonds5

About 3-[2-(3,5-dimethylphenoxy)-6-fluorophenyl]-1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea

3-[2-(3,5-dimethylphenoxy)-6-fluorophenyl]-1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea (PubChem CID 132972570) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is 3-[2-(3,5-dimethylphenoxy)-6-fluorophenyl]-1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea.

Molecular Properties

Compound Name3-[2-(3,5-dimethylphenoxy)-6-fluorophenyl]-1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea
PubChem CID132972570
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name3-[2-(3,5-dimethylphenoxy)-6-fluorophenyl]-1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea
SMILESCc1cc(C)cc(Oc2cccc(F)c2NC(=O)N(C)Cc2nnc(C)o2)c1
InChIInChI=1S/C20H21FN4O3/c1-12-8-13(2)10-15(9-12)28-17-7-5-6-16(21)19(17)22-20(26)25(4)11-18-24-23-14(3)27-18/h5-10H,11H2,1-4H3,(H,22,26)
InChIKeyOBGWRLSYVDUKBN-UHFFFAOYSA-N
XLogP4.59
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethylphenoxy)-6-fluorophenyl]-1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea?
The IUPAC name of 3-[2-(3,5-dimethylphenoxy)-6-fluorophenyl]-1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea (CID 132972570) is 3-[2-(3,5-dimethylphenoxy)-6-fluorophenyl]-1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea.
What is the SMILES notation for 3-[2-(3,5-dimethylphenoxy)-6-fluorophenyl]-1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea?
The canonical SMILES for 3-[2-(3,5-dimethylphenoxy)-6-fluorophenyl]-1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea is Cc1cc(C)cc(Oc2cccc(F)c2NC(=O)N(C)Cc2nnc(C)o2)c1.
What is the InChIKey of 3-[2-(3,5-dimethylphenoxy)-6-fluorophenyl]-1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea?
The InChIKey is OBGWRLSYVDUKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-12-8-13(2)10-15(9-12)28-17-7-5-6-16(21)19(17)22-20(26)25(4)11-18-24-23-14(3)27-18/h5-10H,11H2,1-4H3,(H,22,26).
What are the key properties of 3-[2-(3,5-dimethylphenoxy)-6-fluorophenyl]-1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea?
3-[2-(3,5-dimethylphenoxy)-6-fluorophenyl]-1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea has a molecular weight of 384.41 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethylphenoxy)-6-fluorophenyl]-1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea is sourced from PubChem (CID 132972570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).