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

C24H24ClFN4O2 — CID 122332655

IUPAC3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCc1nc(Oc2ccccc2)cc(N2CCN(C(=O)CCc3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C24H24ClFN4O2/c1-17-27-22(16-23(28-17)32-19-5-3-2-4-6-19)29-11-13-30(14-12-29)24(31)10-8-18-7-9-21(26)20(25)15-18/h2-7,9,15-16H,8,10-14H2,1H3
InChIKeyHIAARRYKPHIPON-UHFFFAOYSA-N
MW454.93 g/mol
LogP4.65
Rot. Bonds6

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

3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 122332655) has the molecular formula C24H24ClFN4O2 and a molecular weight of 454.93 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID122332655
Molecular FormulaC24H24ClFN4O2
Molecular Weight454.93 g/mol
Exact Mass454.16
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCc1nc(Oc2ccccc2)cc(N2CCN(C(=O)CCc3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C24H24ClFN4O2/c1-17-27-22(16-23(28-17)32-19-5-3-2-4-6-19)29-11-13-30(14-12-29)24(31)10-8-18-7-9-21(26)20(25)15-18/h2-7,9,15-16H,8,10-14H2,1H3
InChIKeyHIAARRYKPHIPON-UHFFFAOYSA-N
XLogP4.65
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122340900
3,3,3-trifluoro-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122332633
(2,6-difluorophenyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 42473437
3-(3-chloro-4-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122343902
[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 122332504
[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 122332488
3-(3-chloro-4-fluorophenyl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 122350889
(4-methoxyphenyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 42473413
3-(3-chloro-4-methylphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 17460018
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-morpholin-4-ylpropan-1-one
CID 139029147
(2,4-dimethylphenyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 121035088

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 122332655) is 3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one is Cc1nc(Oc2ccccc2)cc(N2CCN(C(=O)CCc3ccc(F)c(Cl)c3)CC2)n1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is HIAARRYKPHIPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O2/c1-17-27-22(16-23(28-17)32-19-5-3-2-4-6-19)29-11-13-30(14-12-29)24(31)10-8-18-7-9-21(26)20(25)15-18/h2-7,9,15-16H,8,10-14H2,1H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one?
3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 454.93 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 122332655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).