2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoro-N-[2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide

C39H37F6N7O3 — CID 159904219

IUPAC2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoro-N-[2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide
SMILESCc1cccc(C2(Cc3ncc(-c4nnc(C(F)(F)F)o4)cn3)CCC2)c1.Cc1cccc(C2(Cc3ncc(C(=O)CNC(=O)C(F)(F)F)cn3)CCC2)c1
InChIInChI=1S/C20H20F3N3O2.C19H17F3N4O/c1-13-4-2-5-15(8-13)19(6-3-7-19)9-17-24-10-14(11-25-17)16(27)12-26-18(28)20(21,22)23;1-12-4-2-5-14(8-12)18(6-3-7-18)9-15-23-10-13(11-24-15)16-25-26-17(27-16)19(20,21)22/h2,4-5,8,10-11H,3,6-7,9,12H2,1H3,(H,26,28);2,4-5,8,10-11H,3,6-7,9H2,1H3
InChIKeyNWIVZZIEYNPVEO-UHFFFAOYSA-N
MW765.76 g/mol
LogP7.83
Rot. Bonds10

About 2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoro-N-[2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide

2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoro-N-[2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide (PubChem CID 159904219) has the molecular formula C39H37F6N7O3 and a molecular weight of 765.76 g/mol. Its IUPAC name is 2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoro-N-[2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoro-N-[2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide
PubChem CID159904219
Molecular FormulaC39H37F6N7O3
Molecular Weight765.76 g/mol
Exact Mass765.29
IUPAC Name2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoro-N-[2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide
SMILESCc1cccc(C2(Cc3ncc(-c4nnc(C(F)(F)F)o4)cn3)CCC2)c1.Cc1cccc(C2(Cc3ncc(C(=O)CNC(=O)C(F)(F)F)cn3)CCC2)c1
InChIInChI=1S/C20H20F3N3O2.C19H17F3N4O/c1-13-4-2-5-15(8-13)19(6-3-7-19)9-17-24-10-14(11-25-17)16(27)12-26-18(28)20(21,22)23;1-12-4-2-5-14(8-12)18(6-3-7-18)9-15-23-10-13(11-24-15)16-25-26-17(27-16)19(20,21)22/h2,4-5,8,10-11H,3,6-7,9,12H2,1H3,(H,26,28);2,4-5,8,10-11H,3,6-7,9H2,1H3
InChIKeyNWIVZZIEYNPVEO-UHFFFAOYSA-N
XLogP7.83
TPSA136.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.76
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoro-N-[2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoro-N-[2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide?
The IUPAC name of 2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoro-N-[2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide (CID 159904219) is 2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoro-N-[2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for 2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoro-N-[2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide?
The canonical SMILES for 2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoro-N-[2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide is Cc1cccc(C2(Cc3ncc(-c4nnc(C(F)(F)F)o4)cn3)CCC2)c1.Cc1cccc(C2(Cc3ncc(C(=O)CNC(=O)C(F)(F)F)cn3)CCC2)c1.
What is the InChIKey of 2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoro-N-[2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide?
The InChIKey is NWIVZZIEYNPVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2.C19H17F3N4O/c1-13-4-2-5-15(8-13)19(6-3-7-19)9-17-24-10-14(11-25-17)16(27)12-26-18(28)20(21,22)23;1-12-4-2-5-14(8-12)18(6-3-7-18)9-15-23-10-13(11-24-15)16-25-26-17(27-16)19(20,21)22/h2,4-5,8,10-11H,3,6-7,9,12H2,1H3,(H,26,28);2,4-5,8,10-11H,3,6-7,9H2,1H3.
What are the key properties of 2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoro-N-[2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide?
2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoro-N-[2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide has a molecular weight of 765.76 g/mol, XLogP of 7.83, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole;2,2,2-trifluoro-N-[2-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 159904219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).