1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone

C21H29ClFN3O3 — CID 56501997

IUPAC1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCCCC1C1OCCO1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H29ClFN3O3/c22-17-4-3-5-18(23)16(17)14-24-8-10-25(11-9-24)20(27)15-26-7-2-1-6-19(26)21-28-12-13-29-21/h3-5,19,21H,1-2,6-15H2
InChIKeyQSLOVXBXXKUTJH-UHFFFAOYSA-N
MW425.93 g/mol
LogP2.35
Rot. Bonds5

About 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone

1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone (PubChem CID 56501997) has the molecular formula C21H29ClFN3O3 and a molecular weight of 425.93 g/mol. Its IUPAC name is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone
PubChem CID56501997
Molecular FormulaC21H29ClFN3O3
Molecular Weight425.93 g/mol
Exact Mass425.19
IUPAC Name1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCCCC1C1OCCO1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H29ClFN3O3/c22-17-4-3-5-18(23)16(17)14-24-8-10-25(11-9-24)20(27)15-26-7-2-1-6-19(26)21-28-12-13-29-21/h3-5,19,21H,1-2,6-15H2
InChIKeyQSLOVXBXXKUTJH-UHFFFAOYSA-N
XLogP2.35
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.93
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-cyclopentylpiperazin-1-yl)ethanone
CID 55591824
[4-[(2-chloro-6-fluorophenyl)methyl]morpholin-2-yl]-pyrrolidin-1-ylmethanone
CID 155800553
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25249332
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 19329498
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]-(2-methylcyclopropyl)methanone
CID 78788936
1-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione
CID 55435124
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]ethanone
CID 19527603
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[2-(4-chlorophenyl)cyclopropyl]methanone
CID 19329378
(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 86310024
(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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone (CID 56501997) is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone is O=C(CN1CCCCC1C1OCCO1)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone?
The InChIKey is QSLOVXBXXKUTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClFN3O3/c22-17-4-3-5-18(23)16(17)14-24-8-10-25(11-9-24)20(27)15-26-7-2-1-6-19(26)21-28-12-13-29-21/h3-5,19,21H,1-2,6-15H2.
What are the key properties of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone?
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone has a molecular weight of 425.93 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 56501997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).