N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide

C22H27ClFN3O2 — CID 9436462

IUPACN-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(F)cc1CN1CCN(CC(=O)N[C@@H](C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H27ClFN3O2/c1-16(17-3-5-19(23)6-4-17)25-22(28)15-27-11-9-26(10-12-27)14-18-13-20(24)7-8-21(18)29-2/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,25,28)/t16-/m0/s1
InChIKeyWDGMIAJPPNXIHS-INIZCTEOSA-N
MW419.93 g/mol
LogP3.48
Rot. Bonds7

About N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide

N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 9436462) has the molecular formula C22H27ClFN3O2 and a molecular weight of 419.93 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
PubChem CID9436462
Molecular FormulaC22H27ClFN3O2
Molecular Weight419.93 g/mol
Exact Mass419.18
IUPAC NameN-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(F)cc1CN1CCN(CC(=O)N[C@@H](C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H27ClFN3O2/c1-16(17-3-5-19(23)6-4-17)25-22(28)15-27-11-9-26(10-12-27)14-18-13-20(24)7-8-21(18)29-2/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,25,28)/t16-/m0/s1
InChIKeyWDGMIAJPPNXIHS-INIZCTEOSA-N
XLogP3.48
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9436470
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8749879
N-[(2S)-butan-2-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9436232
N-(5-chloro-2-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9436466
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 112771065
N-[1-(4-chlorophenyl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 42914266
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130606
(2S)-N-ethyl-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]propanamide
CID 8972470
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 8687213
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436461
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9436434
N-[1-(3,4-dimethylphenyl)ethyl]-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 46820742

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide (CID 9436462) is N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide is COc1ccc(F)cc1CN1CCN(CC(=O)N[C@@H](C)c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is WDGMIAJPPNXIHS-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27ClFN3O2/c1-16(17-3-5-19(23)6-4-17)25-22(28)15-27-11-9-26(10-12-27)14-18-13-20(24)7-8-21(18)29-2/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,25,28)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 419.93 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 9436462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).