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

C23H26Cl2FN3O — CID 118120709

IUPAC5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzamide
SMILESCC(c1cc(Cl)cc(Cl)c1)N1CCN(Cc2cc(F)c(C(N)=O)cc2C2CC2)CC1
InChIInChI=1S/C23H26Cl2FN3O/c1-14(16-8-18(24)11-19(25)9-16)29-6-4-28(5-7-29)13-17-10-22(26)21(23(27)30)12-20(17)15-2-3-15/h8-12,14-15H,2-7,13H2,1H3,(H2,27,30)
InChIKeyUHSPKNDHOJXKCW-UHFFFAOYSA-N
MW450.39 g/mol
LogP4.99
Rot. Bonds6

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

5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzamide (PubChem CID 118120709) has the molecular formula C23H26Cl2FN3O and a molecular weight of 450.39 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzamide
PubChem CID118120709
Molecular FormulaC23H26Cl2FN3O
Molecular Weight450.39 g/mol
Exact Mass449.14
IUPAC Name5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzamide
SMILESCC(c1cc(Cl)cc(Cl)c1)N1CCN(Cc2cc(F)c(C(N)=O)cc2C2CC2)CC1
InChIInChI=1S/C23H26Cl2FN3O/c1-14(16-8-18(24)11-19(25)9-16)29-6-4-28(5-7-29)13-17-10-22(26)21(23(27)30)12-20(17)15-2-3-15/h8-12,14-15H,2-7,13H2,1H3,(H2,27,30)
InChIKeyUHSPKNDHOJXKCW-UHFFFAOYSA-N
XLogP4.99
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3R,4R)-1-(3-Chloro-benzyl)-3,4-dimethyl-piperidin-4-yl]-benzamide
CID 44358904
1-[4-[2-(3-Chlorophenyl)ethyl]-3-methylbenzoyl]piperidine-4-carboxamide
CID 44571111
2-(3-chlorophenyl)-4-methyl-N-(piperidin-4-ylmethyl)benzamide
CID 46890717
2-(3-chlorophenyl)-5-methyl-N-(piperidin-4-ylmethyl)benzamide
CID 46890718
N-[2-(4-Chloro-phenyl)-2-(4,4-difluoro-piperidin-1-yl)-ethyl]-2,3-dimethyl-benzamide
CID 73671883
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzamide
CID 118110668
5-cyclopropyl-4-[[(3R)-4-[(1S)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide
CID 118120457
5-cyclopropyl-4-[[(3S)-4-[(1S)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide
CID 118120663
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide
CID 118120677
5-cyclopropyl-4-[[(3R)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide
CID 118120731
5-cyclopropyl-4-[[(1S,4S)-5-[(1R)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide
CID 118120735
Synthesis of 5-cyclopropyl-4-((4-(3,5-dichlorobenzyl)piperazin-1-yl)methyl)-2-fluoro-N-(methylsulfonyl)benzamide, trifluoroacetic acid salt
CID 118120748

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzamide?
The IUPAC name of 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzamide (CID 118120709) is 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzamide is CC(c1cc(Cl)cc(Cl)c1)N1CCN(Cc2cc(F)c(C(N)=O)cc2C2CC2)CC1.
What is the InChIKey of 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzamide?
The InChIKey is UHSPKNDHOJXKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2FN3O/c1-14(16-8-18(24)11-19(25)9-16)29-6-4-28(5-7-29)13-17-10-22(26)21(23(27)30)12-20(17)15-2-3-15/h8-12,14-15H,2-7,13H2,1H3,(H2,27,30).
What are the key properties of 5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzamide?
5-cyclopropyl-4-[[4-[1-(3,5-dichlorophenyl)ethyl]piperazin-1-yl]methyl]-2-fluorobenzamide has a molecular weight of 450.39 g/mol, XLogP of 4.99, 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-fluorobenzamide is sourced from PubChem (CID 118120709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).