2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one

C15H19ClFN3O3 — CID 120988113

IUPAC2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
SMILESCOCC(N)C(=O)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C15H19ClFN3O3/c1-23-9-13(18)15(22)20-6-4-19(5-7-20)14(21)11-3-2-10(17)8-12(11)16/h2-3,8,13H,4-7,9,18H2,1H3
InChIKeyPLFQEHXEZLLQDO-UHFFFAOYSA-N
MW343.79 g/mol
LogP0.74
Rot. Bonds4

About 2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one

2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one (PubChem CID 120988113) has the molecular formula C15H19ClFN3O3 and a molecular weight of 343.79 g/mol. Its IUPAC name is 2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
PubChem CID120988113
Molecular FormulaC15H19ClFN3O3
Molecular Weight343.79 g/mol
Exact Mass343.11
IUPAC Name2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
SMILESCOCC(N)C(=O)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C15H19ClFN3O3/c1-23-9-13(18)15(22)20-6-4-19(5-7-20)14(21)11-3-2-10(17)8-12(11)16/h2-3,8,13H,4-7,9,18H2,1H3
InChIKeyPLFQEHXEZLLQDO-UHFFFAOYSA-N
XLogP0.74
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120988690
2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]pentan-1-one
CID 119307835
(2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 119307814
2-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120985449
(2S)-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one
CID 94413455
1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one
CID 51129279
2-amino-1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 119316335
2-amino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120983562
2-amino-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120984969
2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120790448
2-amino-1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]pentan-1-one
CID 119281994
methyl 2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 43063817

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one (CID 120988113) is 2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one is COCC(N)C(=O)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1.
What is the InChIKey of 2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one?
The InChIKey is PLFQEHXEZLLQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3O3/c1-23-9-13(18)15(22)20-6-4-19(5-7-20)14(21)11-3-2-10(17)8-12(11)16/h2-3,8,13H,4-7,9,18H2,1H3.
What are the key properties of 2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one?
2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one has a molecular weight of 343.79 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 120988113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).