[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

C19H28F3N5O2 — CID 86905452

IUPAC[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
SMILESCCOc1cc(C)nc(N2CCN(C(=O)C3CCN(CC(F)(F)F)CC3)CC2)n1
InChIInChI=1S/C19H28F3N5O2/c1-3-29-16-12-14(2)23-18(24-16)27-10-8-26(9-11-27)17(28)15-4-6-25(7-5-15)13-19(20,21)22/h12,15H,3-11,13H2,1-2H3
InChIKeyBDDORJFUYCGPJF-UHFFFAOYSA-N
MW415.46 g/mol
LogP2.11
Rot. Bonds5

About [4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (PubChem CID 86905452) has the molecular formula C19H28F3N5O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is [4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
PubChem CID86905452
Molecular FormulaC19H28F3N5O2
Molecular Weight415.46 g/mol
Exact Mass415.22
IUPAC Name[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
SMILESCCOc1cc(C)nc(N2CCN(C(=O)C3CCN(CC(F)(F)F)CC3)CC2)n1
InChIInChI=1S/C19H28F3N5O2/c1-3-29-16-12-14(2)23-18(24-16)27-10-8-26(9-11-27)17(28)15-4-6-25(7-5-15)13-19(20,21)22/h12,15H,3-11,13H2,1-2H3
InChIKeyBDDORJFUYCGPJF-UHFFFAOYSA-N
XLogP2.11
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-Methoxy-6-methyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid amide
CID 649678
2-(4-Cyclohexyl-piperazin-1-yl)-4-ethoxy-6-methyl-pyrimidine
CID 656154
1-(4-Methoxy-6-methyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid cyclohexylamide
CID 645094
1-(4-Ethoxy-6-methyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
CID 42628126
1-(4-Ethoxy-6-methyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid cyclopropylamide
CID 42628171
N-[1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 53580426
2-[Cyclopropyl(methyl)amino]-1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 53588424
1-[4-(4-Methoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 53600750
1-[4-(4-Ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]propan-1-one
CID 53609919
1-(2-(4-((2,6-Dimethylpyrimidin-4-yl)oxy)piperidin-1-yl)-2-oxoethyl)pyrrolidine-2,5-dione
CID 119100660
[(1S)-cyclohex-3-en-1-yl]-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 129355402
1-(4-{[(5,6-Dimethylpyrimidin-4-yl)oxy]methyl}piperidin-1-yl)-4,4,4-trifluorobutan-1-one
CID 134160583

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The IUPAC name of [4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (CID 86905452) is [4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone is CCOc1cc(C)nc(N2CCN(C(=O)C3CCN(CC(F)(F)F)CC3)CC2)n1.
What is the InChIKey of [4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The InChIKey is BDDORJFUYCGPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N5O2/c1-3-29-16-12-14(2)23-18(24-16)27-10-8-26(9-11-27)17(28)15-4-6-25(7-5-15)13-19(20,21)22/h12,15H,3-11,13H2,1-2H3.
What are the key properties of [4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone has a molecular weight of 415.46 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 86905452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).