3-(3-chloro-4-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

C21H25ClFN5O — CID 122343902

IUPAC3-(3-chloro-4-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(F)c(Cl)c1)N1CCN(c2ccnc(N3CCCC3)n2)CC1
InChIInChI=1S/C21H25ClFN5O/c22-17-15-16(3-5-18(17)23)4-6-20(29)27-13-11-26(12-14-27)19-7-8-24-21(25-19)28-9-1-2-10-28/h3,5,7-8,15H,1-2,4,6,9-14H2
InChIKeyMTBXGZXWKWJQFN-UHFFFAOYSA-N
MW417.92 g/mol
LogP3.15
Rot. Bonds5

About 3-(3-chloro-4-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

3-(3-chloro-4-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 122343902) has the molecular formula C21H25ClFN5O and a molecular weight of 417.92 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID122343902
Molecular FormulaC21H25ClFN5O
Molecular Weight417.92 g/mol
Exact Mass417.17
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(F)c(Cl)c1)N1CCN(c2ccnc(N3CCCC3)n2)CC1
InChIInChI=1S/C21H25ClFN5O/c22-17-15-16(3-5-18(17)23)4-6-20(29)27-13-11-26(12-14-27)19-7-8-24-21(25-19)28-9-1-2-10-28/h3,5,7-8,15H,1-2,4,6,9-14H2
InChIKeyMTBXGZXWKWJQFN-UHFFFAOYSA-N
XLogP3.15
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chloro-6-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122343900
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-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122332655
3-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylpropan-1-one
CID 139029147
4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 122344247
3-(3-chloro-4-fluorophenyl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 122350889
2-(2-chloro-6-fluorophenyl)-1-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344562
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-pyrrolidin-1-yl-4-pyridinyl)propan-1-one
CID 53185924
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
CID 154575792
2-cyclopentyl-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122343767
3-(3-chloro-4-methylphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 17460018
2-(3-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344113

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 122343902) is 3-(3-chloro-4-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is O=C(CCc1ccc(F)c(Cl)c1)N1CCN(c2ccnc(N3CCCC3)n2)CC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is MTBXGZXWKWJQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN5O/c22-17-15-16(3-5-18(17)23)4-6-20(29)27-13-11-26(12-14-27)19-7-8-24-21(25-19)28-9-1-2-10-28/h3,5,7-8,15H,1-2,4,6,9-14H2.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
3-(3-chloro-4-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 417.92 g/mol, XLogP of 3.15, 5 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-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 122343902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).