3,3,3-trifluoro-1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one

C16H22F3N5O2 — CID 122333617

IUPAC3,3,3-trifluoro-1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one
SMILESCc1cc(N2CCOCC2)nc(N2CCN(C(=O)CC(F)(F)F)CC2)n1
InChIInChI=1S/C16H22F3N5O2/c1-12-10-13(22-6-8-26-9-7-22)21-15(20-12)24-4-2-23(3-5-24)14(25)11-16(17,18)19/h10H,2-9,11H2,1H3
InChIKeyQLSNVAGKCBDDIR-UHFFFAOYSA-N
MW373.38 g/mol
LogP1.22
Rot. Bonds3

About 3,3,3-trifluoro-1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 122333617) has the molecular formula C16H22F3N5O2 and a molecular weight of 373.38 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one
PubChem CID122333617
Molecular FormulaC16H22F3N5O2
Molecular Weight373.38 g/mol
Exact Mass373.17
IUPAC Name3,3,3-trifluoro-1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one
SMILESCc1cc(N2CCOCC2)nc(N2CCN(C(=O)CC(F)(F)F)CC2)n1
InChIInChI=1S/C16H22F3N5O2/c1-12-10-13(22-6-8-26-9-7-22)21-15(20-12)24-4-2-23(3-5-24)14(25)11-16(17,18)19/h10H,2-9,11H2,1H3
InChIKeyQLSNVAGKCBDDIR-UHFFFAOYSA-N
XLogP1.22
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,3,3-trifluoro-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122339575
1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 122333618
3-cyclohexyl-1-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 121090195
2-(2-fluorophenyl)-1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 122333558
2-[2-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 122333532
1-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 122339980
1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122333541
(2,5-dimethylfuran-3-yl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333529
[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 122340045
[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 56699579
4-[2-(4-ethylsulfonylpiperazin-1-yl)-6-methylpyrimidin-4-yl]morpholine
CID 27656202
1-adamantyl-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122339971

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one (CID 122333617) is 3,3,3-trifluoro-1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one is Cc1cc(N2CCOCC2)nc(N2CCN(C(=O)CC(F)(F)F)CC2)n1.
What is the InChIKey of 3,3,3-trifluoro-1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one?
The InChIKey is QLSNVAGKCBDDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5O2/c1-12-10-13(22-6-8-26-9-7-22)21-15(20-12)24-4-2-23(3-5-24)14(25)11-16(17,18)19/h10H,2-9,11H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 373.38 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 122333617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).