[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone

C20H22ClFN2O3 — CID 19329449

IUPAC[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)cc1OC
InChIInChI=1S/C20H22ClFN2O3/c1-26-18-7-6-14(12-19(18)27-2)20(25)24-10-8-23(9-11-24)13-15-16(21)4-3-5-17(15)22/h3-7,12H,8-11,13H2,1-2H3
InChIKeyHAJOVWUEQZMXCV-UHFFFAOYSA-N
MW392.86 g/mol
LogP3.45
Rot. Bonds5

About [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 19329449) has the molecular formula C20H22ClFN2O3 and a molecular weight of 392.86 g/mol. Its IUPAC name is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID19329449
Molecular FormulaC20H22ClFN2O3
Molecular Weight392.86 g/mol
Exact Mass392.13
IUPAC Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)cc1OC
InChIInChI=1S/C20H22ClFN2O3/c1-26-18-7-6-14(12-19(18)27-2)20(25)24-10-8-23(9-11-24)13-15-16(21)4-3-5-17(15)22/h3-7,12H,8-11,13H2,1-2H3
InChIKeyHAJOVWUEQZMXCV-UHFFFAOYSA-N
XLogP3.45
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 19329498
N-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-3,4-dimethoxybenzamide
CID 2810689
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
CID 9440777
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 19327568
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19329427
N-[4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 46510071
[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 34477784
(3,4-dimethoxyphenyl)-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methanone
CID 1015165
(3,4-dimethoxyphenyl)-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 110412036
(3,4-dimethoxyphenyl)-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]methanone
CID 32577025
2-(2-chloro-6-fluorophenyl)-1-(3,4-dimethoxyphenyl)ethanone
CID 43160866

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 19329449) is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)cc1OC.
What is the InChIKey of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is HAJOVWUEQZMXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O3/c1-26-18-7-6-14(12-19(18)27-2)20(25)24-10-8-23(9-11-24)13-15-16(21)4-3-5-17(15)22/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 392.86 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 19329449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).