2-[2-[[1-(2-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole

C18H14ClF3N4O — CID 161312583

IUPAC2-[2-[[1-(2-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESFC(F)(F)c1nnc(-c2cnc(CC3(c4ccccc4Cl)CCC3)nc2)o1
InChIInChI=1S/C18H14ClF3N4O/c19-13-5-2-1-4-12(13)17(6-3-7-17)8-14-23-9-11(10-24-14)15-25-26-16(27-15)18(20,21)22/h1-2,4-5,9-10H,3,6-8H2
InChIKeyVJBVLMZIBFDUAJ-UHFFFAOYSA-N
MW394.78 g/mol
LogP4.86
Rot. Bonds4

About 2-[2-[[1-(2-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole

2-[2-[[1-(2-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 161312583) has the molecular formula C18H14ClF3N4O and a molecular weight of 394.78 g/mol. Its IUPAC name is 2-[2-[[1-(2-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-[[1-(2-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID161312583
Molecular FormulaC18H14ClF3N4O
Molecular Weight394.78 g/mol
Exact Mass394.08
IUPAC Name2-[2-[[1-(2-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESFC(F)(F)c1nnc(-c2cnc(CC3(c4ccccc4Cl)CCC3)nc2)o1
InChIInChI=1S/C18H14ClF3N4O/c19-13-5-2-1-4-12(13)17(6-3-7-17)8-14-23-9-11(10-24-14)15-25-26-16(27-15)18(20,21)22/h1-2,4-5,9-10H,3,6-8H2
InChIKeyVJBVLMZIBFDUAJ-UHFFFAOYSA-N
XLogP4.86
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.78
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(1-phenylcyclopropyl)methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 159326233
2-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 147772733
N-[2-[2-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-[2-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 159319150
2-[2-[[1-(4-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 147892163
N-[1-(2-methylphenyl)cyclobutyl]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
CID 129032760
N-[1-(3-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine;ethane
CID 145295558
2-(difluoromethyl)-5-[2-[[1-(2,6-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-1,3,4-oxadiazole
CID 158256383
N-[1-(3-chloro-4-fluorophenyl)cyclopropyl]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
CID 129032783
N-[1-(2,4-difluorophenyl)cyclobutyl]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
CID 129032918
N-[1-(2-chlorophenyl)cyclobutyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
CID 129032716
N-[1-(4-methoxyphenyl)cyclobutyl]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
CID 129033052
N-[2-[2-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide
CID 159016659

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(2-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[2-[[1-(2-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 161312583) is 2-[2-[[1-(2-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-[[1-(2-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-[[1-(2-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole is FC(F)(F)c1nnc(-c2cnc(CC3(c4ccccc4Cl)CCC3)nc2)o1.
What is the InChIKey of 2-[2-[[1-(2-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The InChIKey is VJBVLMZIBFDUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O/c19-13-5-2-1-4-12(13)17(6-3-7-17)8-14-23-9-11(10-24-14)15-25-26-16(27-15)18(20,21)22/h1-2,4-5,9-10H,3,6-8H2.
What are the key properties of 2-[2-[[1-(2-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
2-[2-[[1-(2-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole has a molecular weight of 394.78 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(2-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 161312583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).