1-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone

C20H18F4N6O — CID 87695327

IUPAC1-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESNc1nccc(-c2[nH]c(C3CCN(C(=O)C(F)(F)F)CC3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C20H18F4N6O/c21-13-3-1-11(2-4-13)15-16(14-5-8-26-19(25)27-14)29-17(28-15)12-6-9-30(10-7-12)18(31)20(22,23)24/h1-5,8,12H,6-7,9-10H2,(H,28,29)(H2,25,26,27)
InChIKeyKRQGTUVTDGTEOZ-UHFFFAOYSA-N
MW434.40 g/mol
LogP3.52
Rot. Bonds3

About 1-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 87695327) has the molecular formula C20H18F4N6O and a molecular weight of 434.40 g/mol. Its IUPAC name is 1-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID87695327
Molecular FormulaC20H18F4N6O
Molecular Weight434.40 g/mol
Exact Mass434.15
IUPAC Name1-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESNc1nccc(-c2[nH]c(C3CCN(C(=O)C(F)(F)F)CC3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C20H18F4N6O/c21-13-3-1-11(2-4-13)15-16(14-5-8-26-19(25)27-14)29-17(28-15)12-6-9-30(10-7-12)18(31)20(22,23)24/h1-5,8,12H,6-7,9-10H2,(H,28,29)(H2,25,26,27)
InChIKeyKRQGTUVTDGTEOZ-UHFFFAOYSA-N
XLogP3.52
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]-N-cyclopropyl-5-methyl-1,3-dioxane-5-carboxamide
CID 54299012
4-[4-(4-fluorophenyl)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-imidazol-5-yl]-N-methylpyrimidin-2-amine
CID 69103133
4-[4-(4-fluorophenyl)-2-(4-sulfonyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
CID 87695253
4-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]cyclohexan-1-ol
CID 69102308
4-[5-[2-[2-(tert-butylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]cyclohexan-1-one
CID 69104023
[2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone
CID 22254980
[2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone
CID 22255641
1-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone
CID 166068433
[2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
CID 22254781
[2-[5-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 22254674
1-[4-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 91065681
4-[2-(4-fluorophenyl)-3-pyridinyl]pyrimidin-2-amine
CID 10220968

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 87695327) is 1-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone is Nc1nccc(-c2[nH]c(C3CCN(C(=O)C(F)(F)F)CC3)nc2-c2ccc(F)cc2)n1.
What is the InChIKey of 1-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is KRQGTUVTDGTEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N6O/c21-13-3-1-11(2-4-13)15-16(14-5-8-26-19(25)27-14)29-17(28-15)12-6-9-30(10-7-12)18(31)20(22,23)24/h1-5,8,12H,6-7,9-10H2,(H,28,29)(H2,25,26,27).
What are the key properties of 1-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 434.40 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 87695327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).