1-(3-bromophenyl)-3-tert-butyl-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]urea

C19H24BrF3N4O2 — CID 166977261

IUPAC1-(3-bromophenyl)-3-tert-butyl-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]urea
SMILESCC(C)(C)NC(=O)N(CCCCCc1noc(C(F)(F)F)n1)c1cccc(Br)c1
InChIInChI=1S/C19H24BrF3N4O2/c1-18(2,3)25-17(28)27(14-9-7-8-13(20)12-14)11-6-4-5-10-15-24-16(29-26-15)19(21,22)23/h7-9,12H,4-6,10-11H2,1-3H3,(H,25,28)
InChIKeyVEXQCAOSTDPRTF-UHFFFAOYSA-N
MW477.33 g/mol
LogP5.58
Rot. Bonds7

About 1-(3-bromophenyl)-3-tert-butyl-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]urea

1-(3-bromophenyl)-3-tert-butyl-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]urea (PubChem CID 166977261) has the molecular formula C19H24BrF3N4O2 and a molecular weight of 477.33 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-tert-butyl-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-tert-butyl-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]urea
PubChem CID166977261
Molecular FormulaC19H24BrF3N4O2
Molecular Weight477.33 g/mol
Exact Mass476.10
IUPAC Name1-(3-bromophenyl)-3-tert-butyl-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]urea
SMILESCC(C)(C)NC(=O)N(CCCCCc1noc(C(F)(F)F)n1)c1cccc(Br)c1
InChIInChI=1S/C19H24BrF3N4O2/c1-18(2,3)25-17(28)27(14-9-7-8-13(20)12-14)11-6-4-5-10-15-24-16(29-26-15)19(21,22)23/h7-9,12H,4-6,10-11H2,1-3H3,(H,25,28)
InChIKeyVEXQCAOSTDPRTF-UHFFFAOYSA-N
XLogP5.58
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.33
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-tert-butyl-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]urea?
The IUPAC name of 1-(3-bromophenyl)-3-tert-butyl-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]urea (CID 166977261) is 1-(3-bromophenyl)-3-tert-butyl-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-tert-butyl-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]urea?
The canonical SMILES for 1-(3-bromophenyl)-3-tert-butyl-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]urea is CC(C)(C)NC(=O)N(CCCCCc1noc(C(F)(F)F)n1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-tert-butyl-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]urea?
The InChIKey is VEXQCAOSTDPRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrF3N4O2/c1-18(2,3)25-17(28)27(14-9-7-8-13(20)12-14)11-6-4-5-10-15-24-16(29-26-15)19(21,22)23/h7-9,12H,4-6,10-11H2,1-3H3,(H,25,28).
What are the key properties of 1-(3-bromophenyl)-3-tert-butyl-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]urea?
1-(3-bromophenyl)-3-tert-butyl-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]urea has a molecular weight of 477.33 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-tert-butyl-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]urea is sourced from PubChem (CID 166977261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).