(2-chloro-4-fluorophenyl)-[4-[2-(methoxymethoxy)-3-methylphenyl]piperazin-1-yl]methanone

C20H22ClFN2O3 — CID 171513490

IUPAC(2-chloro-4-fluorophenyl)-[4-[2-(methoxymethoxy)-3-methylphenyl]piperazin-1-yl]methanone
SMILESCOCOc1c(C)cccc1N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C20H22ClFN2O3/c1-14-4-3-5-18(19(14)27-13-26-2)23-8-10-24(11-9-23)20(25)16-7-6-15(22)12-17(16)21/h3-7,12H,8-11,13H2,1-2H3
InChIKeyYIHBZSPSJKJWAT-UHFFFAOYSA-N
MW392.86 g/mol
LogP3.73
Rot. Bonds5

About (2-chloro-4-fluorophenyl)-[4-[2-(methoxymethoxy)-3-methylphenyl]piperazin-1-yl]methanone

(2-chloro-4-fluorophenyl)-[4-[2-(methoxymethoxy)-3-methylphenyl]piperazin-1-yl]methanone (PubChem CID 171513490) has the molecular formula C20H22ClFN2O3 and a molecular weight of 392.86 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[4-[2-(methoxymethoxy)-3-methylphenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[4-[2-(methoxymethoxy)-3-methylphenyl]piperazin-1-yl]methanone
PubChem CID171513490
Molecular FormulaC20H22ClFN2O3
Molecular Weight392.86 g/mol
Exact Mass392.13
IUPAC Name(2-chloro-4-fluorophenyl)-[4-[2-(methoxymethoxy)-3-methylphenyl]piperazin-1-yl]methanone
SMILESCOCOc1c(C)cccc1N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C20H22ClFN2O3/c1-14-4-3-5-18(19(14)27-13-26-2)23-8-10-24(11-9-23)20(25)16-7-6-15(22)12-17(16)21/h3-7,12H,8-11,13H2,1-2H3
InChIKeyYIHBZSPSJKJWAT-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-fluorophenyl)-[4-(2-methoxy-5-sulfanylphenyl)piperazin-1-yl]methanone
CID 171513519
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
(2-chloro-4-fluorophenyl)-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
CID 133469270
4-[2-(methoxymethoxy)-3-methylphenyl]piperazine-1-carbaldehyde
CID 178181442
2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120988113
(2-chloro-4-fluorophenyl)-[8-[5-(2,2-dimethylpropylsulfonyl)-2-(methoxymethoxy)-3-methylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
CID 170743969
(4-chloro-2-methoxyphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 71822590
(2,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1332392
(2-chloro-4-fluorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 133360595
(2-chloro-4-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 100520261
[4-(2-chloroethyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 63395300
(2-chloro-4-fluorophenyl)-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 52807244

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[4-[2-(methoxymethoxy)-3-methylphenyl]piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[4-[2-(methoxymethoxy)-3-methylphenyl]piperazin-1-yl]methanone (CID 171513490) is (2-chloro-4-fluorophenyl)-[4-[2-(methoxymethoxy)-3-methylphenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[4-[2-(methoxymethoxy)-3-methylphenyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[4-[2-(methoxymethoxy)-3-methylphenyl]piperazin-1-yl]methanone is COCOc1c(C)cccc1N1CCN(C(=O)c2ccc(F)cc2Cl)CC1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[4-[2-(methoxymethoxy)-3-methylphenyl]piperazin-1-yl]methanone?
The InChIKey is YIHBZSPSJKJWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O3/c1-14-4-3-5-18(19(14)27-13-26-2)23-8-10-24(11-9-23)20(25)16-7-6-15(22)12-17(16)21/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of (2-chloro-4-fluorophenyl)-[4-[2-(methoxymethoxy)-3-methylphenyl]piperazin-1-yl]methanone?
(2-chloro-4-fluorophenyl)-[4-[2-(methoxymethoxy)-3-methylphenyl]piperazin-1-yl]methanone has a molecular weight of 392.86 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[4-[2-(methoxymethoxy)-3-methylphenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 171513490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).