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

C18H15F3N4O2 — CID 90562143

IUPAC1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1noc(Cc2ccccc2NC(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H15F3N4O2/c1-11-22-16(27-25-11)9-12-5-2-3-8-15(12)24-17(26)23-14-7-4-6-13(10-14)18(19,20)21/h2-8,10H,9H2,1H3,(H2,23,24,26)
InChIKeyLEQYPVBXDBDNKK-UHFFFAOYSA-N
MW376.34 g/mol
LogP4.63
Rot. Bonds4

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

1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 90562143) has the molecular formula C18H15F3N4O2 and a molecular weight of 376.34 g/mol. Its IUPAC name is 1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID90562143
Molecular FormulaC18H15F3N4O2
Molecular Weight376.34 g/mol
Exact Mass376.11
IUPAC Name1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1noc(Cc2ccccc2NC(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H15F3N4O2/c1-11-22-16(27-25-11)9-12-5-2-3-8-15(12)24-17(26)23-14-7-4-6-13(10-14)18(19,20)21/h2-8,10H,9H2,1H3,(H2,23,24,26)
InChIKeyLEQYPVBXDBDNKK-UHFFFAOYSA-N
XLogP4.63
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-(4-methylphenyl)urea
CID 90562124
2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 10268726
1-benzhydryl-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
CID 71800484
1-(5-methyl-1,2-oxazol-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 978129
1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 108886280
N-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]pentanamide
CID 90561999
1-(2,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4101764
N-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-4-phenylbenzamide
CID 90562049
1-(5-methylnaphthalen-1-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 170254167
N-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 90562094
N-[2-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]anilino]-2-oxoethyl]benzamide
CID 71800425
(2R)-N-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2-phenylbutanamide
CID 97414224

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 90562143) is 1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1noc(Cc2ccccc2NC(=O)Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is LEQYPVBXDBDNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2/c1-11-22-16(27-25-11)9-12-5-2-3-8-15(12)24-17(26)23-14-7-4-6-13(10-14)18(19,20)21/h2-8,10H,9H2,1H3,(H2,23,24,26).
What are the key properties of 1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 376.34 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90562143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).