N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C22H28F3N3O2+2 — CID 9436447

IUPACN-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+](CC(=O)N[C@H](C)c2ccc(F)cc2F)CC1
InChIInChI=1S/C22H26F3N3O2/c1-15(19-5-3-18(24)12-20(19)25)26-22(29)14-28-9-7-27(8-10-28)13-16-11-17(23)4-6-21(16)30-2/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,26,29)/p+2/t15-/m1/s1
InChIKeyNQQBTWPGOVZQHD-OAHLLOKOSA-P
MW423.48 g/mol
LogP0.27
Rot. Bonds7

About N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9436447) has the molecular formula C22H28F3N3O2+2 and a molecular weight of 423.48 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9436447
Molecular FormulaC22H28F3N3O2+2
Molecular Weight423.48 g/mol
Exact Mass423.21
IUPAC NameN-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+](CC(=O)N[C@H](C)c2ccc(F)cc2F)CC1
InChIInChI=1S/C22H26F3N3O2/c1-15(19-5-3-18(24)12-20(19)25)26-22(29)14-28-9-7-27(8-10-28)13-16-11-17(23)4-6-21(16)30-2/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,26,29)/p+2/t15-/m1/s1
InChIKeyNQQBTWPGOVZQHD-OAHLLOKOSA-P
XLogP0.27
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436461
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8972445
methyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8972318
N-[1-(2,4-difluorophenyl)ethyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 78806064
1-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8557038
ethyl 4-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8544178
N-(4-acetamidophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436183
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
CID 9436319
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704097
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592392
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9436485
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544764

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9436447) is N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is COc1ccc(F)cc1C[NH+]1CC[NH+](CC(=O)N[C@H](C)c2ccc(F)cc2F)CC1.
What is the InChIKey of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is NQQBTWPGOVZQHD-OAHLLOKOSA-P. The full InChI is InChI=1S/C22H26F3N3O2/c1-15(19-5-3-18(24)12-20(19)25)26-22(29)14-28-9-7-27(8-10-28)13-16-11-17(23)4-6-21(16)30-2/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,26,29)/p+2/t15-/m1/s1.
What are the key properties of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 423.48 g/mol, XLogP of 0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9436447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).