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

C13H12ClF3N4O3 — CID 72908101

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]urea
SMILESCOCc1nc(CNC(=O)Nc2ccc(Cl)cc2C(F)(F)F)no1
InChIInChI=1S/C13H12ClF3N4O3/c1-23-6-11-20-10(21-24-11)5-18-12(22)19-9-3-2-7(14)4-8(9)13(15,16)17/h2-4H,5-6H2,1H3,(H2,18,19,22)
InChIKeyBPRLXQMHELWMCH-UHFFFAOYSA-N
MW364.71 g/mol
LogP3.21
Rot. Bonds5

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

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]urea (PubChem CID 72908101) has the molecular formula C13H12ClF3N4O3 and a molecular weight of 364.71 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]urea
PubChem CID72908101
Molecular FormulaC13H12ClF3N4O3
Molecular Weight364.71 g/mol
Exact Mass364.06
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]urea
SMILESCOCc1nc(CNC(=O)Nc2ccc(Cl)cc2C(F)(F)F)no1
InChIInChI=1S/C13H12ClF3N4O3/c1-23-6-11-20-10(21-24-11)5-18-12(22)19-9-3-2-7(14)4-8(9)13(15,16)17/h2-4H,5-6H2,1H3,(H2,18,19,22)
InChIKeyBPRLXQMHELWMCH-UHFFFAOYSA-N
XLogP3.21
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.71
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]urea with MolForge

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Related Compounds

1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 72874267
1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108896918
1-[(4-chlorophenoxy)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108885341
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(2,5-difluorophenyl)methyl]urea
CID 74224665
4,4,4-trifluoro-N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]butanamide
CID 91762217
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(cyclopropylmethyl)urea
CID 3867881
1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108888189
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea
CID 108889014
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 4050389
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)propan-2-yl]urea
CID 113216560
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea
CID 47325404
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea
CID 108990788

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]urea?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]urea (CID 72908101) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]urea.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]urea?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]urea is COCc1nc(CNC(=O)Nc2ccc(Cl)cc2C(F)(F)F)no1.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]urea?
The InChIKey is BPRLXQMHELWMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4O3/c1-23-6-11-20-10(21-24-11)5-18-12(22)19-9-3-2-7(14)4-8(9)13(15,16)17/h2-4H,5-6H2,1H3,(H2,18,19,22).
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]urea?
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]urea has a molecular weight of 364.71 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]urea is sourced from PubChem (CID 72908101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).