[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone;hydrochloride

C19H27ClF3N5O — CID 154919416

IUPAC[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone;hydrochloride
SMILESCC[C@@]1(C(=O)N2CCN(c3nc(C)cc(C(F)(F)F)n3)CC2)C[C@@H]2CC[C@H]1N2.Cl
InChIInChI=1S/C19H26F3N5O.ClH/c1-3-18(11-13-4-5-14(18)24-13)16(28)26-6-8-27(9-7-26)17-23-12(2)10-15(25-17)19(20,21)22;/h10,13-14,24H,3-9,11H2,1-2H3;1H/t13-,14+,18+;/m0./s1
InChIKeyDYIAUVMYGRIPRK-VFEDWATDSA-N
MW433.91 g/mol
LogP2.79
Rot. Bonds3

About [(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone;hydrochloride

[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone;hydrochloride (PubChem CID 154919416) has the molecular formula C19H27ClF3N5O and a molecular weight of 433.91 g/mol. Its IUPAC name is [(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone;hydrochloride
PubChem CID154919416
Molecular FormulaC19H27ClF3N5O
Molecular Weight433.91 g/mol
Exact Mass433.19
IUPAC Name[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone;hydrochloride
SMILESCC[C@@]1(C(=O)N2CCN(c3nc(C)cc(C(F)(F)F)n3)CC2)C[C@@H]2CC[C@H]1N2.Cl
InChIInChI=1S/C19H26F3N5O.ClH/c1-3-18(11-13-4-5-14(18)24-13)16(28)26-6-8-27(9-7-26)17-23-12(2)10-15(25-17)19(20,21)22;/h10,13-14,24H,3-9,11H2,1-2H3;1H/t13-,14+,18+;/m0./s1
InChIKeyDYIAUVMYGRIPRK-VFEDWATDSA-N
XLogP2.79
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.91
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone;hydrochloride with MolForge

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Related Compounds

1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 44824534
[4-(hydroxymethyl)phenyl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 72852959
(2-methylpyrazol-3-yl)-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 131943333
1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70730518
1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 70760220
(2R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
CID 26872050
[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-(1-methylcyclopent-2-en-1-yl)methanone
CID 146077638
bis[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 150598584
2-[5-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]cyclooctyl]acetic acid
CID 156550005
2-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]quinoxaline
CID 155942142
4-methyl-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
CID 56906811
3-methyl-5-[[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 155941729

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of [(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone;hydrochloride (CID 154919416) is [(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for [(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone;hydrochloride is CC[C@@]1(C(=O)N2CCN(c3nc(C)cc(C(F)(F)F)n3)CC2)C[C@@H]2CC[C@H]1N2.Cl.
What is the InChIKey of [(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone;hydrochloride?
The InChIKey is DYIAUVMYGRIPRK-VFEDWATDSA-N. The full InChI is InChI=1S/C19H26F3N5O.ClH/c1-3-18(11-13-4-5-14(18)24-13)16(28)26-6-8-27(9-7-26)17-23-12(2)10-15(25-17)19(20,21)22;/h10,13-14,24H,3-9,11H2,1-2H3;1H/t13-,14+,18+;/m0./s1.
What are the key properties of [(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone;hydrochloride?
[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone;hydrochloride has a molecular weight of 433.91 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 154919416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).