2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

C20H22F3N5O — CID 172892830

IUPAC2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCc1ncnc(N2CC3CC(C2)N3CC(=O)Nc2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C20H22F3N5O/c1-12-13(2)24-11-25-19(12)27-8-16-7-17(9-27)28(16)10-18(29)26-15-5-3-14(4-6-15)20(21,22)23/h3-6,11,16-17H,7-10H2,1-2H3,(H,26,29)
InChIKeyUEWQCWLHNWQVTM-UHFFFAOYSA-N
MW405.42 g/mol
LogP3.01
Rot. Bonds4

About 2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 172892830) has the molecular formula C20H22F3N5O and a molecular weight of 405.42 g/mol. Its IUPAC name is 2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID172892830
Molecular FormulaC20H22F3N5O
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC Name2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCc1ncnc(N2CC3CC(C2)N3CC(=O)Nc2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C20H22F3N5O/c1-12-13(2)24-11-25-19(12)27-8-16-7-17(9-27)28(16)10-18(29)26-15-5-3-14(4-6-15)20(21,22)23/h3-6,11,16-17H,7-10H2,1-2H3,(H,26,29)
InChIKeyUEWQCWLHNWQVTM-UHFFFAOYSA-N
XLogP3.01
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethylphenyl)-2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
CID 172904076
1-(5,6-dimethylpyrimidin-4-yl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-amine
CID 171999078
N-(4-methylphenyl)-2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
CID 172904307
2-[[1-(5,6-dimethylpyrimidin-4-yl)azetidin-3-yl]-methylamino]-N-(3-methylphenyl)acetamide
CID 175651362
N-(4-ethoxyphenyl)-2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
CID 175651446
2-(butylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 108993089
2-[3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(2-methoxyphenyl)acetamide
CID 172904343
2-(propylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 60648393
3-(5,6-dimethylpyrimidin-4-yl)-6-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane
CID 172891136
2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 90507381
2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 90542359
2-(N-acetyl-2,4,6-trimethylanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 113170050

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 172892830) is 2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is Cc1ncnc(N2CC3CC(C2)N3CC(=O)Nc2ccc(C(F)(F)F)cc2)c1C.
What is the InChIKey of 2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is UEWQCWLHNWQVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O/c1-12-13(2)24-11-25-19(12)27-8-16-7-17(9-27)28(16)10-18(29)26-15-5-3-14(4-6-15)20(21,22)23/h3-6,11,16-17H,7-10H2,1-2H3,(H,26,29).
What are the key properties of 2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 405.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 172892830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).