2-amino-N-[5-chloro-2-[[4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetamide

C23H26ClFN4O3 — CID 87920497

IUPAC2-amino-N-[5-chloro-2-[[4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetamide
SMILESCC1C(=C=O)N(Cc2ccc(F)cc2)C(C)CN1COc1ccc(Cl)cc1NC(=O)CN
InChIInChI=1S/C23H26ClFN4O3/c1-15-11-28(14-32-22-8-5-18(24)9-20(22)27-23(31)10-26)16(2)21(13-30)29(15)12-17-3-6-19(25)7-4-17/h3-9,15-16H,10-12,14,26H2,1-2H3,(H,27,31)
InChIKeyRWKFYLYYZKZRKW-UHFFFAOYSA-N
MW460.94 g/mol
LogP3.02
Rot. Bonds7

About 2-amino-N-[5-chloro-2-[[4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetamide

2-amino-N-[5-chloro-2-[[4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetamide (PubChem CID 87920497) has the molecular formula C23H26ClFN4O3 and a molecular weight of 460.94 g/mol. Its IUPAC name is 2-amino-N-[5-chloro-2-[[4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[5-chloro-2-[[4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetamide
PubChem CID87920497
Molecular FormulaC23H26ClFN4O3
Molecular Weight460.94 g/mol
Exact Mass460.17
IUPAC Name2-amino-N-[5-chloro-2-[[4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetamide
SMILESCC1C(=C=O)N(Cc2ccc(F)cc2)C(C)CN1COc1ccc(Cl)cc1NC(=O)CN
InChIInChI=1S/C23H26ClFN4O3/c1-15-11-28(14-32-22-8-5-18(24)9-20(22)27-23(31)10-26)16(2)21(13-30)29(15)12-17-3-6-19(25)7-4-17/h3-9,15-16H,10-12,14,26H2,1-2H3,(H,27,31)
InChIKeyRWKFYLYYZKZRKW-UHFFFAOYSA-N
XLogP3.02
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

[(3R,6S)-4-[(2-amino-4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
CID 87920692
[(3R,6S)-4-[[4-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
CID 87920430
3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]-4-methylbenzoic acid
CID 87920589
methyl 2-[4-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetate
CID 87920681
1-[4-[[5-chloro-2-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]methyl]piperazin-1-yl]-2-phenylethanone
CID 87772112
[(3S,6R)-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
CID 174532655
2-hydroxyethyl 2-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]benzoate
CID 87920466
[(3S,6R)-4-[(5-fluoro-2-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
CID 175255073
[(3S,6R)-1-[(4-fluorophenyl)methyl]-3,6-dimethyl-4-[(4-methyl-2-piperidin-1-ylphenoxy)methyl]piperazin-2-ylidene]methanone
CID 174546606
[(3S,6R)-4-[(2,6-dimethyl-4-nitrophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3,6-dimethylpiperazin-2-ylidene]methanone
CID 174532702
[(3S,6R)-1-[(4-fluorophenyl)methyl]-4-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-3,6-dimethylpiperazin-2-ylidene]methanone
CID 87969714
N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methoxyacetamide
CID 69104859

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-chloro-2-[[4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetamide?
The IUPAC name of 2-amino-N-[5-chloro-2-[[4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetamide (CID 87920497) is 2-amino-N-[5-chloro-2-[[4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetamide.
What is the SMILES notation for 2-amino-N-[5-chloro-2-[[4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetamide?
The canonical SMILES for 2-amino-N-[5-chloro-2-[[4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetamide is CC1C(=C=O)N(Cc2ccc(F)cc2)C(C)CN1COc1ccc(Cl)cc1NC(=O)CN.
What is the InChIKey of 2-amino-N-[5-chloro-2-[[4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetamide?
The InChIKey is RWKFYLYYZKZRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O3/c1-15-11-28(14-32-22-8-5-18(24)9-20(22)27-23(31)10-26)16(2)21(13-30)29(15)12-17-3-6-19(25)7-4-17/h3-9,15-16H,10-12,14,26H2,1-2H3,(H,27,31).
What are the key properties of 2-amino-N-[5-chloro-2-[[4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetamide?
2-amino-N-[5-chloro-2-[[4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetamide has a molecular weight of 460.94 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[5-chloro-2-[[4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetamide is sourced from PubChem (CID 87920497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).