2-[3-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid

C25H28ClFN2O4 — CID 6734950

IUPAC2-[3-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)c(CC(C)(C)C(=O)N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)c1
InChIInChI=1S/C25H28ClFN2O4/c1-15-11-16(2)21(23(31)32)17(12-15)14-25(3,4)24(33)29-9-7-28(8-10-29)22(30)19-6-5-18(27)13-20(19)26/h5-6,11-13H,7-10,14H2,1-4H3,(H,31,32)
InChIKeyIPWINLKJBDFWAJ-UHFFFAOYSA-N
MW474.96 g/mol
LogP4.35
Rot. Bonds5

About 2-[3-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid

2-[3-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid (PubChem CID 6734950) has the molecular formula C25H28ClFN2O4 and a molecular weight of 474.96 g/mol. Its IUPAC name is 2-[3-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[3-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid
PubChem CID6734950
Molecular FormulaC25H28ClFN2O4
Molecular Weight474.96 g/mol
Exact Mass474.17
IUPAC Name2-[3-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)c(CC(C)(C)C(=O)N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)c1
InChIInChI=1S/C25H28ClFN2O4/c1-15-11-16(2)21(23(31)32)17(12-15)14-25(3,4)24(33)29-9-7-28(8-10-29)22(30)19-6-5-18(27)13-20(19)26/h5-6,11-13H,7-10,14H2,1-4H3,(H,31,32)
InChIKeyIPWINLKJBDFWAJ-UHFFFAOYSA-N
XLogP4.35
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid?
The IUPAC name of 2-[3-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid (CID 6734950) is 2-[3-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid.
What is the SMILES notation for 2-[3-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid?
The canonical SMILES for 2-[3-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid is Cc1cc(C)c(C(=O)O)c(CC(C)(C)C(=O)N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)c1.
What is the InChIKey of 2-[3-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid?
The InChIKey is IPWINLKJBDFWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN2O4/c1-15-11-16(2)21(23(31)32)17(12-15)14-25(3,4)24(33)29-9-7-28(8-10-29)22(30)19-6-5-18(27)13-20(19)26/h5-6,11-13H,7-10,14H2,1-4H3,(H,31,32).
What are the key properties of 2-[3-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid?
2-[3-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid has a molecular weight of 474.96 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid is sourced from PubChem (CID 6734950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).