N-(5-acetamido-2-methoxyphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide

C22H26ClFN4O3 — CID 37385958

IUPACN-(5-acetamido-2-methoxyphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C22H26ClFN4O3/c1-15(29)25-18-5-6-21(31-2)20(12-18)26-22(30)14-28-9-7-27(8-10-28)13-16-3-4-17(24)11-19(16)23/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyDXNRPBWHAXRVEX-UHFFFAOYSA-N
MW448.93 g/mol
LogP3.20
Rot. Bonds7

About N-(5-acetamido-2-methoxyphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide

N-(5-acetamido-2-methoxyphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 37385958) has the molecular formula C22H26ClFN4O3 and a molecular weight of 448.93 g/mol. Its IUPAC name is N-(5-acetamido-2-methoxyphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-acetamido-2-methoxyphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide
PubChem CID37385958
Molecular FormulaC22H26ClFN4O3
Molecular Weight448.93 g/mol
Exact Mass448.17
IUPAC NameN-(5-acetamido-2-methoxyphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C22H26ClFN4O3/c1-15(29)25-18-5-6-21(31-2)20(12-18)26-22(30)14-28-9-7-27(8-10-28)13-16-3-4-17(24)11-19(16)23/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyDXNRPBWHAXRVEX-UHFFFAOYSA-N
XLogP3.20
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 22194502
N-(5-acetamido-2-methoxyphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 3703737
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 22194491
N-(5-acetamido-2-methoxyphenyl)-2-(azocan-1-yl)acetamide
CID 8680244
N-(5-chloro-2-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9436466
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195930
N-(4-ethylphenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9436150
N-(5-acetamido-2-methoxyphenyl)-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 46374953
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9436316
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 22194497
N-(5-acetamido-2-methoxyphenyl)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetamide
CID 16599233
N-tert-butyl-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 51199670

Frequently Asked Questions

What is the IUPAC name of N-(5-acetamido-2-methoxyphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(5-acetamido-2-methoxyphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide (CID 37385958) is N-(5-acetamido-2-methoxyphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(5-acetamido-2-methoxyphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(5-acetamido-2-methoxyphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide is COc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of N-(5-acetamido-2-methoxyphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is DXNRPBWHAXRVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN4O3/c1-15(29)25-18-5-6-21(31-2)20(12-18)26-22(30)14-28-9-7-27(8-10-28)13-16-3-4-17(24)11-19(16)23/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of N-(5-acetamido-2-methoxyphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide?
N-(5-acetamido-2-methoxyphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 448.93 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamido-2-methoxyphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 37385958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).