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

C20H19F3N4O2 — CID 122455356

IUPAC1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCCCc1nnc(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)o1
InChIInChI=1S/C20H19F3N4O2/c1-2-3-8-17-26-27-18(29-17)13-9-11-14(12-10-13)24-19(28)25-16-7-5-4-6-15(16)20(21,22)23/h4-7,9-12H,2-3,8H2,1H3,(H2,24,25,28)
InChIKeyHQICMDWTUCKBHS-UHFFFAOYSA-N
MW404.39 g/mol
LogP5.74
Rot. Bonds6

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

1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 122455356) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID122455356
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCCCc1nnc(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)o1
InChIInChI=1S/C20H19F3N4O2/c1-2-3-8-17-26-27-18(29-17)13-9-11-14(12-10-13)24-19(28)25-16-7-5-4-6-15(16)20(21,22)23/h4-7,9-12H,2-3,8H2,1H3,(H2,24,25,28)
InChIKeyHQICMDWTUCKBHS-UHFFFAOYSA-N
XLogP5.74
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.39
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-butyl-1,3,4-oxadiazol-2-yl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 122494868
4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoic acid
CID 66610988
methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoate
CID 66610564
N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline
CID 110651760
N-(2-tert-butylphenyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
CID 110333760
1-(4-chlorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 727784
1-(4-ethylphenyl)-3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 50827438
N-(2-ethylphenyl)-3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334044
N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]pentanamide
CID 110320370
[[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]methylideneamino]urea
CID 168533869
1-(4-chlorophenyl)-3-[2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]urea
CID 110321438
1-phenyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea
CID 110318453

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 122455356) is 1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea is CCCCc1nnc(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)o1.
What is the InChIKey of 1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is HQICMDWTUCKBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-2-3-8-17-26-27-18(29-17)13-9-11-14(12-10-13)24-19(28)25-16-7-5-4-6-15(16)20(21,22)23/h4-7,9-12H,2-3,8H2,1H3,(H2,24,25,28).
What are the key properties of 1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 404.39 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122455356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).