1-[4-(3,6-dichloropyridine-2-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one

C20H21Cl2N3O2 — CID 55564617

IUPAC1-[4-(3,6-dichloropyridine-2-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(C(=O)c2nc(Cl)ccc2Cl)CC1)c1ccccc1
InChIInChI=1S/C20H21Cl2N3O2/c1-20(2,14-6-4-3-5-7-14)19(27)25-12-10-24(11-13-25)18(26)17-15(21)8-9-16(22)23-17/h3-9H,10-13H2,1-2H3
InChIKeyYIWDCRTUWYHBTL-UHFFFAOYSA-N
MW406.31 g/mol
LogP3.65
Rot. Bonds3

About 1-[4-(3,6-dichloropyridine-2-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one

1-[4-(3,6-dichloropyridine-2-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one (PubChem CID 55564617) has the molecular formula C20H21Cl2N3O2 and a molecular weight of 406.31 g/mol. Its IUPAC name is 1-[4-(3,6-dichloropyridine-2-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3,6-dichloropyridine-2-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
PubChem CID55564617
Molecular FormulaC20H21Cl2N3O2
Molecular Weight406.31 g/mol
Exact Mass405.10
IUPAC Name1-[4-(3,6-dichloropyridine-2-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(C(=O)c2nc(Cl)ccc2Cl)CC1)c1ccccc1
InChIInChI=1S/C20H21Cl2N3O2/c1-20(2,14-6-4-3-5-7-14)19(27)25-12-10-24(11-13-25)18(26)17-15(21)8-9-16(22)23-17/h3-9H,10-13H2,1-2H3
InChIKeyYIWDCRTUWYHBTL-UHFFFAOYSA-N
XLogP3.65
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,6-dichloropyridine-2-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The IUPAC name of 1-[4-(3,6-dichloropyridine-2-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one (CID 55564617) is 1-[4-(3,6-dichloropyridine-2-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one.
What is the SMILES notation for 1-[4-(3,6-dichloropyridine-2-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The canonical SMILES for 1-[4-(3,6-dichloropyridine-2-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one is CC(C)(C(=O)N1CCN(C(=O)c2nc(Cl)ccc2Cl)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(3,6-dichloropyridine-2-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The InChIKey is YIWDCRTUWYHBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O2/c1-20(2,14-6-4-3-5-7-14)19(27)25-12-10-24(11-13-25)18(26)17-15(21)8-9-16(22)23-17/h3-9H,10-13H2,1-2H3.
What are the key properties of 1-[4-(3,6-dichloropyridine-2-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
1-[4-(3,6-dichloropyridine-2-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one has a molecular weight of 406.31 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,6-dichloropyridine-2-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one is sourced from PubChem (CID 55564617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).