1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-cyclopentylpiperazin-1-yl)ethanone

C22H32ClFN4O — CID 55591824

IUPAC1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-cyclopentylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(C2CCCC2)CC1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C22H32ClFN4O/c23-20-6-3-7-21(24)19(20)16-25-10-14-28(15-11-25)22(29)17-26-8-12-27(13-9-26)18-4-1-2-5-18/h3,6-7,18H,1-2,4-5,8-17H2
InChIKeyVQGSQKZWMHUMFQ-UHFFFAOYSA-N
MW422.98 g/mol
LogP2.68
Rot. Bonds5

About 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-cyclopentylpiperazin-1-yl)ethanone

1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-cyclopentylpiperazin-1-yl)ethanone (PubChem CID 55591824) has the molecular formula C22H32ClFN4O and a molecular weight of 422.98 g/mol. Its IUPAC name is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-cyclopentylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-cyclopentylpiperazin-1-yl)ethanone
PubChem CID55591824
Molecular FormulaC22H32ClFN4O
Molecular Weight422.98 g/mol
Exact Mass422.22
IUPAC Name1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-cyclopentylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(C2CCCC2)CC1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C22H32ClFN4O/c23-20-6-3-7-21(24)19(20)16-25-10-14-28(15-11-25)22(29)17-26-8-12-27(13-9-26)18-4-1-2-5-18/h3,6-7,18H,1-2,4-5,8-17H2
InChIKeyVQGSQKZWMHUMFQ-UHFFFAOYSA-N
XLogP2.68
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-cyclopentylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

1-(4-cyclobutylpiperazin-1-yl)-2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 58826275
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone
CID 56501997
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethanone
CID 57442804
(4S)-4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-1-cyclopentylpyrrolidin-2-one
CID 9113608
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 25355230
2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46807626
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25249332
2-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 2810274
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 17022662
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 78788936
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone
CID 19527603
1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethanone
CID 57442687

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-cyclopentylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-cyclopentylpiperazin-1-yl)ethanone (CID 55591824) is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-cyclopentylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-cyclopentylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-cyclopentylpiperazin-1-yl)ethanone is O=C(CN1CCN(C2CCCC2)CC1)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-cyclopentylpiperazin-1-yl)ethanone?
The InChIKey is VQGSQKZWMHUMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClFN4O/c23-20-6-3-7-21(24)19(20)16-25-10-14-28(15-11-25)22(29)17-26-8-12-27(13-9-26)18-4-1-2-5-18/h3,6-7,18H,1-2,4-5,8-17H2.
What are the key properties of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-cyclopentylpiperazin-1-yl)ethanone?
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-cyclopentylpiperazin-1-yl)ethanone has a molecular weight of 422.98 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-cyclopentylpiperazin-1-yl)ethanone is sourced from PubChem (CID 55591824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).