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

C22H23Cl2FN2O2 — CID 118110986

IUPAC5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(CN2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C22H23Cl2FN2O2/c23-17-7-14(8-18(24)10-17)12-26-3-5-27(6-4-26)13-16-9-21(25)20(22(28)29)11-19(16)15-1-2-15/h7-11,15H,1-6,12-13H2,(H,28,29)
InChIKeyHMHAOJRFPZLURA-UHFFFAOYSA-N
MW437.34 g/mol
LogP5.03
Rot. Bonds6

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

5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 118110986) has the molecular formula C22H23Cl2FN2O2 and a molecular weight of 437.34 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid
PubChem CID118110986
Molecular FormulaC22H23Cl2FN2O2
Molecular Weight437.34 g/mol
Exact Mass436.11
IUPAC Name5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(CN2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C22H23Cl2FN2O2/c23-17-7-14(8-18(24)10-17)12-26-3-5-27(6-4-26)13-16-9-21(25)20(22(28)29)11-19(16)15-1-2-15/h7-11,15H,1-6,12-13H2,(H,28,29)
InChIKeyHMHAOJRFPZLURA-UHFFFAOYSA-N
XLogP5.03
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.34
LogP ≤ 55.03
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-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid (CID 118110986) is 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid is O=C(O)c1cc(C2CC2)c(CN2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is HMHAOJRFPZLURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2FN2O2/c23-17-7-14(8-18(24)10-17)12-26-3-5-27(6-4-26)13-16-9-21(25)20(22(28)29)11-19(16)15-1-2-15/h7-11,15H,1-6,12-13H2,(H,28,29).
What are the key properties of 5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid?
5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 437.34 g/mol, XLogP of 5.03, 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-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 118110986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).