1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one

C17H22ClFN2O3 — CID 51129279

IUPAC1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one
SMILESCC(C)OCCC(=O)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C17H22ClFN2O3/c1-12(2)24-10-5-16(22)20-6-8-21(9-7-20)17(23)14-4-3-13(19)11-15(14)18/h3-4,11-12H,5-10H2,1-2H3
InChIKeyIGRDCVQGVBLARU-UHFFFAOYSA-N
MW356.82 g/mol
LogP2.58
Rot. Bonds5

About 1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one

1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one (PubChem CID 51129279) has the molecular formula C17H22ClFN2O3 and a molecular weight of 356.82 g/mol. Its IUPAC name is 1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one.

Molecular Properties

Compound Name1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one
PubChem CID51129279
Molecular FormulaC17H22ClFN2O3
Molecular Weight356.82 g/mol
Exact Mass356.13
IUPAC Name1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one
SMILESCC(C)OCCC(=O)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C17H22ClFN2O3/c1-12(2)24-10-5-16(22)20-6-8-21(9-7-20)17(23)14-4-3-13(19)11-15(14)18/h3-4,11-12H,5-10H2,1-2H3
InChIKeyIGRDCVQGVBLARU-UHFFFAOYSA-N
XLogP2.58
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.82
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 119307814
2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120988113
(2S)-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one
CID 94413455
[4-(2-chloroethyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 63395300
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]pentan-1-one
CID 119307835
4-(2-chloro-4-fluorobenzoyl)-N-methyl-N-propan-2-ylpiperazine-1-sulfonamide
CID 47088374
1-(2-chloro-4-fluorophenyl)-2-propan-2-yloxyethanone
CID 79567975
(2-chloro-4-fluorophenyl)-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methanone
CID 55548039
(2-chloro-4-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 55173736
3-(2-chloro-4-fluorophenoxy)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one
CID 95335573
(2-chloro-4-fluorophenyl)-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95322496

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one?
The IUPAC name of 1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one (CID 51129279) is 1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one.
What is the SMILES notation for 1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one?
The canonical SMILES for 1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one is CC(C)OCCC(=O)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1.
What is the InChIKey of 1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one?
The InChIKey is IGRDCVQGVBLARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O3/c1-12(2)24-10-5-16(22)20-6-8-21(9-7-20)17(23)14-4-3-13(19)11-15(14)18/h3-4,11-12H,5-10H2,1-2H3.
What are the key properties of 1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one?
1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one has a molecular weight of 356.82 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one is sourced from PubChem (CID 51129279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).