N-(2,4-difluorophenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide

C20H22F5N3O+2 — CID 9435514

IUPACN-(2,4-difluorophenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1)Nc1ccc(F)cc1F
InChIInChI=1S/C20H20F5N3O/c21-16-4-5-18(17(22)11-16)26-19(29)13-28-8-6-27(7-9-28)12-14-2-1-3-15(10-14)20(23,24)25/h1-5,10-11H,6-9,12-13H2,(H,26,29)/p+2
InChIKeyVFGMDEJAGGDVID-UHFFFAOYSA-P
MW415.41 g/mol
LogP0.91
Rot. Bonds5

About N-(2,4-difluorophenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide

N-(2,4-difluorophenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9435514) has the molecular formula C20H22F5N3O+2 and a molecular weight of 415.41 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9435514
Molecular FormulaC20H22F5N3O+2
Molecular Weight415.41 g/mol
Exact Mass415.17
IUPAC NameN-(2,4-difluorophenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1)Nc1ccc(F)cc1F
InChIInChI=1S/C20H20F5N3O/c21-16-4-5-18(17(22)11-16)26-19(29)13-28-8-6-27(7-9-28)12-14-2-1-3-15(10-14)20(23,24)25/h1-5,10-11H,6-9,12-13H2,(H,26,29)/p+2
InChIKeyVFGMDEJAGGDVID-UHFFFAOYSA-P
XLogP0.91
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

N-(3-methylphenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435502
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-difluorophenyl)acetamide
CID 8902726
N-(2,4-difluorophenyl)-2-piperidin-1-ium-1-ylacetamide
CID 6934505
N-(2,4-difluorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 3688257
N-(1-cyanocyclopentyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435604
2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9293170
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-fluorophenyl)acetamide
CID 5155461
ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2064227
N-(2,5-difluorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130177
2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8895949
N-(2,4-difluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 5181353
(2S)-N-methyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8861755

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9435514) is N-(2,4-difluorophenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide is O=C(C[NH+]1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1)Nc1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is VFGMDEJAGGDVID-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H20F5N3O/c21-16-4-5-18(17(22)11-16)26-19(29)13-28-8-6-27(7-9-28)12-14-2-1-3-15(10-14)20(23,24)25/h1-5,10-11H,6-9,12-13H2,(H,26,29)/p+2.
What are the key properties of N-(2,4-difluorophenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2,4-difluorophenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 415.41 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9435514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).