N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methoxyacetamide

C24H29ClFN3O4 — CID 69104859

IUPACN-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cc(Cl)ccc1OCC(=O)N1C[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C24H29ClFN3O4/c1-16-12-29(17(2)11-28(16)13-18-4-7-20(26)8-5-18)24(31)15-33-22-9-6-19(25)10-21(22)27-23(30)14-32-3/h4-10,16-17H,11-15H2,1-3H3,(H,27,30)/t16-,17+/m1/s1
InChIKeyLILUKMWDPYRJQC-SJORKVTESA-N
MW477.96 g/mol
LogP3.56
Rot. Bonds8

About N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methoxyacetamide

N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methoxyacetamide (PubChem CID 69104859) has the molecular formula C24H29ClFN3O4 and a molecular weight of 477.96 g/mol. Its IUPAC name is N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methoxyacetamide
PubChem CID69104859
Molecular FormulaC24H29ClFN3O4
Molecular Weight477.96 g/mol
Exact Mass477.18
IUPAC NameN-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cc(Cl)ccc1OCC(=O)N1C[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C24H29ClFN3O4/c1-16-12-29(17(2)11-28(16)13-18-4-7-20(26)8-5-18)24(31)15-33-22-9-6-19(25)10-21(22)27-23(30)14-32-3/h4-10,16-17H,11-15H2,1-3H3,(H,27,30)/t16-,17+/m1/s1
InChIKeyLILUKMWDPYRJQC-SJORKVTESA-N
XLogP3.56
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.96
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]propanamide
CID 54152989
2-[carbamoyl(methyl)amino]-N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 22263874
methyl 5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
CID 69105188
2-(2,4-dichlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264813
2-(4-chloro-2-methylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264649
2-(2-acetyl-4-chlorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54360579
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone
CID 69297026
2-(2,5-difluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54543519
2-[4-chloro-2-(hydroxymethyl)phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;hydrochloride
CID 172780078
2-[4-chloro-2-(2-hydroxyethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 23405841
N-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]propanamide
CID 59111304
2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-methylsulfonylacetamide
CID 69296954

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methoxyacetamide?
The IUPAC name of N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methoxyacetamide (CID 69104859) is N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methoxyacetamide.
What is the SMILES notation for N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methoxyacetamide?
The canonical SMILES for N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methoxyacetamide is COCC(=O)Nc1cc(Cl)ccc1OCC(=O)N1C[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C.
What is the InChIKey of N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methoxyacetamide?
The InChIKey is LILUKMWDPYRJQC-SJORKVTESA-N. The full InChI is InChI=1S/C24H29ClFN3O4/c1-16-12-29(17(2)11-28(16)13-18-4-7-20(26)8-5-18)24(31)15-33-22-9-6-19(25)10-21(22)27-23(30)14-32-3/h4-10,16-17H,11-15H2,1-3H3,(H,27,30)/t16-,17+/m1/s1.
What are the key properties of N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methoxyacetamide?
N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methoxyacetamide has a molecular weight of 477.96 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 69104859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).