5-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid

C17H20ClFN2O4 — CID 6733916

IUPAC5-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C17H20ClFN2O4/c1-11(9-16(23)24)8-15(22)20-4-6-21(7-5-20)17(25)13-3-2-12(19)10-14(13)18/h2-3,10-11H,4-9H2,1H3,(H,23,24)
InChIKeyPKGDECPBRGRMOY-UHFFFAOYSA-N
MW370.81 g/mol
LogP2.26
Rot. Bonds5

About 5-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid

5-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 6733916) has the molecular formula C17H20ClFN2O4 and a molecular weight of 370.81 g/mol. Its IUPAC name is 5-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid
PubChem CID6733916
Molecular FormulaC17H20ClFN2O4
Molecular Weight370.81 g/mol
Exact Mass370.11
IUPAC Name5-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C17H20ClFN2O4/c1-11(9-16(23)24)8-15(22)20-4-6-21(7-5-20)17(25)13-3-2-12(19)10-14(13)18/h2-3,10-11H,4-9H2,1H3,(H,23,24)
InChIKeyPKGDECPBRGRMOY-UHFFFAOYSA-N
XLogP2.26
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid (CID 6733916) is 5-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1.
What is the InChIKey of 5-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is PKGDECPBRGRMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O4/c1-11(9-16(23)24)8-15(22)20-4-6-21(7-5-20)17(25)13-3-2-12(19)10-14(13)18/h2-3,10-11H,4-9H2,1H3,(H,23,24).
What are the key properties of 5-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid?
5-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 370.81 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 6733916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).