2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide

C22H26ClF2N3O2 — CID 17499286

IUPAC2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CN2CCN(Cc3c(F)cccc3Cl)CC2)cc1F
InChIInChI=1S/C22H26ClF2N3O2/c1-26(13-16-6-7-21(30-2)20(25)12-16)22(29)15-28-10-8-27(9-11-28)14-17-18(23)4-3-5-19(17)24/h3-7,12H,8-11,13-15H2,1-2H3
InChIKeyXAZUEZWEGJACIK-UHFFFAOYSA-N
MW437.92 g/mol
LogP3.40
Rot. Bonds7

About 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide

2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide (PubChem CID 17499286) has the molecular formula C22H26ClF2N3O2 and a molecular weight of 437.92 g/mol. Its IUPAC name is 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
PubChem CID17499286
Molecular FormulaC22H26ClF2N3O2
Molecular Weight437.92 g/mol
Exact Mass437.17
IUPAC Name2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CN2CCN(Cc3c(F)cccc3Cl)CC2)cc1F
InChIInChI=1S/C22H26ClF2N3O2/c1-26(13-16-6-7-21(30-2)20(25)12-16)22(29)15-28-10-8-27(9-11-28)14-17-18(23)4-3-5-19(17)24/h3-7,12H,8-11,13-15H2,1-2H3
InChIKeyXAZUEZWEGJACIK-UHFFFAOYSA-N
XLogP3.40
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylacetamide
CID 36846103
N-[(2-chloro-6-fluorophenyl)methyl]-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-N-methylacetamide
CID 55461829
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 19329449
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(3-pyrazol-1-ylazetidin-1-yl)acetamide
CID 56781243
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 92801693
N-[(2-chlorophenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)-N-methylacetamide
CID 86907560
N-[(2-fluorophenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-methylacetamide
CID 8997704
2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-phenylacetamide
CID 31692312
(2S)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 9451586
2-(4-benzylpiperazin-1-yl)-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylacetamide
CID 30863225
N-[(4-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylacetamide
CID 8687143

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide (CID 17499286) is 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide is COc1ccc(CN(C)C(=O)CN2CCN(Cc3c(F)cccc3Cl)CC2)cc1F.
What is the InChIKey of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
The InChIKey is XAZUEZWEGJACIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF2N3O2/c1-26(13-16-6-7-21(30-2)20(25)12-16)22(29)15-28-10-8-27(9-11-28)14-17-18(23)4-3-5-19(17)24/h3-7,12H,8-11,13-15H2,1-2H3.
What are the key properties of 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide has a molecular weight of 437.92 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 17499286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).