2-amino-1-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide

C36H35F5N6O3 — CID 160523612

IUPAC2-amino-1-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide
SMILESNCC(=O)c1cnc(CC2(c3cccc(F)c3)CCC2)nc1.O=C(CNC(=O)C(F)(F)F)c1cnc(CC2(c3cccc(F)c3)CCC2)nc1
InChIInChI=1S/C19H17F4N3O2.C17H18FN3O/c20-14-4-1-3-13(7-14)18(5-2-6-18)8-16-24-9-12(10-25-16)15(27)11-26-17(28)19(21,22)23;18-14-4-1-3-13(7-14)17(5-2-6-17)8-16-20-10-12(11-21-16)15(22)9-19/h1,3-4,7,9-10H,2,5-6,8,11H2,(H,26,28);1,3-4,7,10-11H,2,5-6,8-9,19H2
InChIKeyQUPKQPCWKVPYKC-UHFFFAOYSA-N
MW694.71 g/mol
LogP5.56
Rot. Bonds11

About 2-amino-1-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide

2-amino-1-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide (PubChem CID 160523612) has the molecular formula C36H35F5N6O3 and a molecular weight of 694.71 g/mol. Its IUPAC name is 2-amino-1-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-amino-1-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide
PubChem CID160523612
Molecular FormulaC36H35F5N6O3
Molecular Weight694.71 g/mol
Exact Mass694.27
IUPAC Name2-amino-1-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide
SMILESNCC(=O)c1cnc(CC2(c3cccc(F)c3)CCC2)nc1.O=C(CNC(=O)C(F)(F)F)c1cnc(CC2(c3cccc(F)c3)CCC2)nc1
InChIInChI=1S/C19H17F4N3O2.C17H18FN3O/c20-14-4-1-3-13(7-14)18(5-2-6-18)8-16-24-9-12(10-25-16)15(27)11-26-17(28)19(21,22)23;18-14-4-1-3-13(7-14)17(5-2-6-17)8-16-20-10-12(11-21-16)15(22)9-19/h1,3-4,7,9-10H,2,5-6,8,11H2,(H,26,28);1,3-4,7,10-11H,2,5-6,8-9,19H2
InChIKeyQUPKQPCWKVPYKC-UHFFFAOYSA-N
XLogP5.56
TPSA140.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.71
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-amino-1-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide?
The IUPAC name of 2-amino-1-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide (CID 160523612) is 2-amino-1-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for 2-amino-1-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide?
The canonical SMILES for 2-amino-1-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide is NCC(=O)c1cnc(CC2(c3cccc(F)c3)CCC2)nc1.O=C(CNC(=O)C(F)(F)F)c1cnc(CC2(c3cccc(F)c3)CCC2)nc1.
What is the InChIKey of 2-amino-1-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide?
The InChIKey is QUPKQPCWKVPYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O2.C17H18FN3O/c20-14-4-1-3-13(7-14)18(5-2-6-18)8-16-24-9-12(10-25-16)15(27)11-26-17(28)19(21,22)23;18-14-4-1-3-13(7-14)17(5-2-6-17)8-16-20-10-12(11-21-16)15(22)9-19/h1,3-4,7,9-10H,2,5-6,8,11H2,(H,26,28);1,3-4,7,10-11H,2,5-6,8-9,19H2.
What are the key properties of 2-amino-1-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide?
2-amino-1-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(3-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-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(3-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 160523612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).