2-amino-1-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide

C36H35F5N6O3 — CID 160601199

About 2-amino-1-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide

2-amino-1-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide (PubChem CID 160601199) has the molecular formula C36H35F5N6O3 and a molecular weight of 694.71 g/mol. Its IUPAC name is 2-amino-1-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide.

Molecular Properties

• Compound Name: 2-amino-1-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide
• PubChem CID: 160601199
• Molecular Formula: C36H35F5N6O3
• Molecular Weight: 694.71 g/mol
• Exact Mass: 694.27
• IUPAC Name: 2-amino-1-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide
• SMILES: NCC(=O)c1cnc(CC2(c3ccc(F)cc3)CCC2)nc1.O=C(CNC(=O)C(F)(F)F)c1cnc(CC2(c3ccc(F)cc3)CCC2)nc1
• InChI: InChI=1S/C19H17F4N3O2.C17H18FN3O/c20-14-4-2-13(3-5-14)18(6-1-7-18)8-16-24-9-12(10-25-16)15(27)11-26-17(28)19(21,22)23;18-14-4-2-13(3-5-14)17(6-1-7-17)8-16-20-10-12(11-21-16)15(22)9-19/h2-5,9-10H,1,6-8,11H2,(H,26,28);2-5,10-11H,1,6-9,19H2
• InChIKey: REHKYFGSWXAYRI-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 140.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.71
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide?

The IUPAC name of 2-amino-1-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide (CID 160601199) is 2-amino-1-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide.

What is the SMILES notation for 2-amino-1-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide?

The canonical SMILES for 2-amino-1-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide is NCC(=O)c1cnc(CC2(c3ccc(F)cc3)CCC2)nc1.O=C(CNC(=O)C(F)(F)F)c1cnc(CC2(c3ccc(F)cc3)CCC2)nc1.

What is the InChIKey of 2-amino-1-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide?

The InChIKey is REHKYFGSWXAYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O2.C17H18FN3O/c20-14-4-2-13(3-5-14)18(6-1-7-18)8-16-24-9-12(10-25-16)15(27)11-26-17(28)19(21,22)23;18-14-4-2-13(3-5-14)17(6-1-7-17)8-16-20-10-12(11-21-16)15(22)9-19/h2-5,9-10H,1,6-8,11H2,(H,26,28);2-5,10-11H,1,6-9,19H2.

What are the key properties of 2-amino-1-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide?

2-amino-1-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide has a molecular weight of 694.71 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 160601199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).