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

C20H29ClFN3O — CID 55648630

IUPAC2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone
SMILESCCC1CCCCN1C(=O)CN1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C20H29ClFN3O/c1-2-18-5-3-4-8-25(18)20(26)15-24-11-9-23(10-12-24)14-16-6-7-17(22)13-19(16)21/h6-7,13,18H,2-5,8-12,14-15H2,1H3
InChIKeyMGIANIQDNIGCQK-UHFFFAOYSA-N
MW381.92 g/mol
LogP3.39
Rot. Bonds5

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

2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone (PubChem CID 55648630) has the molecular formula C20H29ClFN3O and a molecular weight of 381.92 g/mol. Its IUPAC name is 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone
PubChem CID55648630
Molecular FormulaC20H29ClFN3O
Molecular Weight381.92 g/mol
Exact Mass381.20
IUPAC Name2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone
SMILESCCC1CCCCN1C(=O)CN1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C20H29ClFN3O/c1-2-18-5-3-4-8-25(18)20(26)15-24-11-9-23(10-12-24)14-16-6-7-17(22)13-19(16)21/h6-7,13,18H,2-5,8-12,14-15H2,1H3
InChIKeyMGIANIQDNIGCQK-UHFFFAOYSA-N
XLogP3.39
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.92
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 8796602
1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
CID 87015598
1-(2-ethylpiperidin-1-yl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78850596
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 55411671
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 8690538
2-(4-acetylpiperazin-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 108996084
N-tert-butyl-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 51199670
1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone
CID 45201213
2-[[6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 22421958
3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-6-fluoro-1H-benzimidazol-2-one
CID 113195404
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 22194491
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 42923947

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone (CID 55648630) is 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone is CCC1CCCCN1C(=O)CN1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone?
The InChIKey is MGIANIQDNIGCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClFN3O/c1-2-18-5-3-4-8-25(18)20(26)15-24-11-9-23(10-12-24)14-16-6-7-17(22)13-19(16)21/h6-7,13,18H,2-5,8-12,14-15H2,1H3.
What are the key properties of 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone?
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone has a molecular weight of 381.92 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 55648630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).