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

C₃₇H₂₉Cl₂F₈N₇O₃ — CID 159319150

About 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

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 (PubChem CID 159319150) has the molecular formula C₃₇H₂₉Cl₂F₈N₇O₃ and a molecular weight of 842.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159319150
• Molecular Formula: C₃₇H₂₉Cl₂F₈N₇O₃
• Molecular Weight: 842.57 g/mol
• Exact Mass: 841.16
• IUPAC Name: 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
• SMILES: Fc1c(Cl)cccc1C1(Cc2ncc(-c3nnc(C(F)(F)F)o3)cn2)CCC1.O=C(CNC(=O)C(F)(F)F)c1cnc(CC2(c3cccc(Cl)c3F)CCC2)nc1
• InChI: InChI=1S/C19H16ClF4N3O2.C18H13ClF4N4O/c20-13-4-1-3-12(16(13)21)18(5-2-6-18)7-15-25-8-11(9-26-15)14(28)10-27-17(29)19(22,23)24;19-12-4-1-3-11(14(12)20)17(5-2-6-17)7-13-24-8-10(9-25-13)15-26-27-16(28-15)18(21,22)23/h1,3-4,8-9H,2,5-7,10H2,(H,27,29);1,3-4,8-9H,2,5-7H2
• InChIKey: LDNKMOSMTZTPAL-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 136.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.57
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Fc1c(Cl)cccc1C1(Cc2ncc(-c3nnc(C(F)(F)F)o3)cn2)CCC1.O=C(CNC(=O)C(F)(F)F)c1cnc(CC2(c3cccc(Cl)c3F)CCC2)nc1.

What is the InChIKey of 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?

The InChIKey is LDNKMOSMTZTPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF4N3O2.C18H13ClF4N4O/c20-13-4-1-3-12(16(13)21)18(5-2-6-18)7-15-25-8-11(9-26-15)14(28)10-27-17(29)19(22,23)24;19-12-4-1-3-11(14(12)20)17(5-2-6-17)7-13-24-8-10(9-25-13)15-26-27-16(28-15)18(21,22)23/h1,3-4,8-9H,2,5-7,10H2,(H,27,29);1,3-4,8-9H,2,5-7H2.

What are the key properties of 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?

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 has a molecular weight of 842.57 g/mol, XLogP of 8.80, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159319150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159319150 — identifiers, structure, computed properties (public domain)

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