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

C18H19F3N4O2 — CID 122332633

IUPAC3,3,3-trifluoro-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCc1nc(Oc2ccccc2)cc(N2CCN(C(=O)CC(F)(F)F)CC2)n1
InChIInChI=1S/C18H19F3N4O2/c1-13-22-15(11-16(23-13)27-14-5-3-2-4-6-14)24-7-9-25(10-8-24)17(26)12-18(19,20)21/h2-6,11H,7-10,12H2,1H3
InChIKeySUPUNIYTSACFHS-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.18
Rot. Bonds4

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

3,3,3-trifluoro-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 122332633) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID122332633
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name3,3,3-trifluoro-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCc1nc(Oc2ccccc2)cc(N2CCN(C(=O)CC(F)(F)F)CC2)n1
InChIInChI=1S/C18H19F3N4O2/c1-13-22-15(11-16(23-13)27-14-5-3-2-4-6-14)24-7-9-25(10-8-24)17(26)12-18(19,20)21/h2-6,11H,7-10,12H2,1H3
InChIKeySUPUNIYTSACFHS-UHFFFAOYSA-N
XLogP3.18
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,3,3-trifluoro-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

(2,6-difluorophenyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 42473437
[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 122332488
(4-methoxyphenyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 42473413
6-methyl-3-[2-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]pyrimidin-4-one
CID 122332650
3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122332655
[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 122332504
(2,4-dimethylphenyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 121035088
(3,4-dimethylphenyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 121035067
3,3,3-trifluoro-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122337820
(5-methyl-1,2-oxazol-3-yl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 122332554
4-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine
CID 121035218
6-cyclopropyl-3-[2-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]pyrimidin-4-one
CID 122332651

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 122332633) is 3,3,3-trifluoro-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one is Cc1nc(Oc2ccccc2)cc(N2CCN(C(=O)CC(F)(F)F)CC2)n1.
What is the InChIKey of 3,3,3-trifluoro-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is SUPUNIYTSACFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-13-22-15(11-16(23-13)27-14-5-3-2-4-6-14)24-7-9-25(10-8-24)17(26)12-18(19,20)21/h2-6,11H,7-10,12H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 380.37 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 122332633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).