5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid

C23H25Cl2FN2O2 — CID 118110764

IUPAC5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid
SMILESCC(c1cc(Cl)cc(Cl)c1)N1CCN(Cc2cc(F)c(C(=O)O)cc2C2CC2)CC1
InChIInChI=1S/C23H25Cl2FN2O2/c1-14(16-8-18(24)11-19(25)9-16)28-6-4-27(5-7-28)13-17-10-22(26)21(23(29)30)12-20(17)15-2-3-15/h8-12,14-15H,2-7,13H2,1H3,(H,29,30)
InChIKeyVRSCOOKDZBAEQE-UHFFFAOYSA-N
MW451.37 g/mol
LogP5.59
Rot. Bonds6

About 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid

5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 118110764) has the molecular formula C23H25Cl2FN2O2 and a molecular weight of 451.37 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid
PubChem CID118110764
Molecular FormulaC23H25Cl2FN2O2
Molecular Weight451.37 g/mol
Exact Mass450.13
IUPAC Name5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid
SMILESCC(c1cc(Cl)cc(Cl)c1)N1CCN(Cc2cc(F)c(C(=O)O)cc2C2CC2)CC1
InChIInChI=1S/C23H25Cl2FN2O2/c1-14(16-8-18(24)11-19(25)9-16)28-6-4-27(5-7-28)13-17-10-22(26)21(23(29)30)12-20(17)15-2-3-15/h8-12,14-15H,2-7,13H2,1H3,(H,29,30)
InChIKeyVRSCOOKDZBAEQE-UHFFFAOYSA-N
XLogP5.59
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.37
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid (CID 118110764) is 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid is CC(c1cc(Cl)cc(Cl)c1)N1CCN(Cc2cc(F)c(C(=O)O)cc2C2CC2)CC1.
What is the InChIKey of 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is VRSCOOKDZBAEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2FN2O2/c1-14(16-8-18(24)11-19(25)9-16)28-6-4-27(5-7-28)13-17-10-22(26)21(23(29)30)12-20(17)15-2-3-15/h8-12,14-15H,2-7,13H2,1H3,(H,29,30).
What are the key properties of 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid?
5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 451.37 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 118110764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).