N-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]acetamide

C24H29ClFN3O2 — CID 54345971

IUPACN-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]acetamide
SMILESCC(=O)NC(CC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C)c1ccc(Cl)cc1
InChIInChI=1S/C24H29ClFN3O2/c1-16-14-29(17(2)13-28(16)15-19-4-10-22(26)11-5-19)24(31)12-23(27-18(3)30)20-6-8-21(25)9-7-20/h4-11,16-17,23H,12-15H2,1-3H3,(H,27,30)/t16-,17+,23?/m0/s1
InChIKeyUCIJNLVOXVWTOC-MSNHYEFBSA-N
MW445.97 g/mol
LogP4.17
Rot. Bonds6

About N-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]acetamide

N-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]acetamide (PubChem CID 54345971) has the molecular formula C24H29ClFN3O2 and a molecular weight of 445.97 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]acetamide
PubChem CID54345971
Molecular FormulaC24H29ClFN3O2
Molecular Weight445.97 g/mol
Exact Mass445.19
IUPAC NameN-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]acetamide
SMILESCC(=O)NC(CC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C)c1ccc(Cl)cc1
InChIInChI=1S/C24H29ClFN3O2/c1-16-14-29(17(2)13-28(16)15-19-4-10-22(26)11-5-19)24(31)12-23(27-18(3)30)20-6-8-21(25)9-7-20/h4-11,16-17,23H,12-15H2,1-3H3,(H,27,30)/t16-,17+,23?/m0/s1
InChIKeyUCIJNLVOXVWTOC-MSNHYEFBSA-N
XLogP4.17
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]-3-propan-2-ylurea
CID 22980307
[2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea
CID 69296744
1-tert-butyl-1-[2-(4-chlorophenyl)-4-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea
CID 69472267
2-[4-(4-chlorobenzoyl)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264771
N-[1-(4-chlorophenyl)-3-[2-[2-(4-fluorophenyl)acetyl]hydrazinyl]-3-oxopropyl]acetamide
CID 51195838
2-(2,5-difluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54543519
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone
CID 69297026
2-(2,4-dichlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264813
2-(2-acetyl-4-chlorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54360579
2-(4-chloro-2-methylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264649
methyl 5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
CID 69105188
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,3,4-trichlorophenoxy)ethanone
CID 69297445

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]acetamide?
The IUPAC name of N-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]acetamide (CID 54345971) is N-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]acetamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]acetamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]acetamide is CC(=O)NC(CC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]acetamide?
The InChIKey is UCIJNLVOXVWTOC-MSNHYEFBSA-N. The full InChI is InChI=1S/C24H29ClFN3O2/c1-16-14-29(17(2)13-28(16)15-19-4-10-22(26)11-5-19)24(31)12-23(27-18(3)30)20-6-8-21(25)9-7-20/h4-11,16-17,23H,12-15H2,1-3H3,(H,27,30)/t16-,17+,23?/m0/s1.
What are the key properties of N-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]acetamide?
N-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]acetamide has a molecular weight of 445.97 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]acetamide is sourced from PubChem (CID 54345971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).