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

C23H25Cl2FN2O2 — CID 151917127

IUPACcyclopropyl 4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoate
SMILESCC(c1cc(Cl)cc(Cl)c1)N1CCN(Cc2ccc(C(=O)OC3CC3)c(F)c2)CC1
InChIInChI=1S/C23H25Cl2FN2O2/c1-15(17-11-18(24)13-19(25)12-17)28-8-6-27(7-9-28)14-16-2-5-21(22(26)10-16)23(29)30-20-3-4-20/h2,5,10-13,15,20H,3-4,6-9,14H2,1H3
InChIKeySVZKTDOXOBJDJR-UHFFFAOYSA-N
MW451.37 g/mol
LogP5.33
Rot. Bonds6

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

cyclopropyl 4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoate (PubChem CID 151917127) has the molecular formula C23H25Cl2FN2O2 and a molecular weight of 451.37 g/mol. Its IUPAC name is cyclopropyl 4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namecyclopropyl 4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoate
PubChem CID151917127
Molecular FormulaC23H25Cl2FN2O2
Molecular Weight451.37 g/mol
Exact Mass450.13
IUPAC Namecyclopropyl 4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoate
SMILESCC(c1cc(Cl)cc(Cl)c1)N1CCN(Cc2ccc(C(=O)OC3CC3)c(F)c2)CC1
InChIInChI=1S/C23H25Cl2FN2O2/c1-15(17-11-18(24)13-19(25)12-17)28-8-6-27(7-9-28)14-16-2-5-21(22(26)10-16)23(29)30-20-3-4-20/h2,5,10-13,15,20H,3-4,6-9,14H2,1H3
InChIKeySVZKTDOXOBJDJR-UHFFFAOYSA-N
XLogP5.33
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.37
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cyclopropyl 4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoate with MolForge

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Related Compounds

cyclopropyl 4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate
CID 152712132
methyl 2-fluoro-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoate
CID 103749428
methyl 4-[(4-ethoxypiperidin-1-yl)methyl]-2-fluorobenzoate
CID 103749261
methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate
CID 103749166
4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 106699160
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-fluorobenzoate
CID 18919757
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride
CID 18919932
methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
CID 106699045
methyl 2-fluoro-4-[(3-methoxypiperidin-1-yl)methyl]benzoate
CID 103749371
methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110470
(2S)-2-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 97261025
methyl 4-[(3-carbamoylpyrrolidin-1-yl)methyl]-2-fluorobenzoate
CID 103749383

Frequently Asked Questions

What is the IUPAC name of cyclopropyl 4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoate?
The IUPAC name of cyclopropyl 4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoate (CID 151917127) is cyclopropyl 4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoate.
What is the SMILES notation for cyclopropyl 4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoate?
The canonical SMILES for cyclopropyl 4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoate is CC(c1cc(Cl)cc(Cl)c1)N1CCN(Cc2ccc(C(=O)OC3CC3)c(F)c2)CC1.
What is the InChIKey of cyclopropyl 4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoate?
The InChIKey is SVZKTDOXOBJDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2FN2O2/c1-15(17-11-18(24)13-19(25)12-17)28-8-6-27(7-9-28)14-16-2-5-21(22(26)10-16)23(29)30-20-3-4-20/h2,5,10-13,15,20H,3-4,6-9,14H2,1H3.
What are the key properties of cyclopropyl 4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoate?
cyclopropyl 4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoate has a molecular weight of 451.37 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzoate is sourced from PubChem (CID 151917127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).