N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide

C23H29F2N3O+2 — CID 8544764

IUPACN-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
SMILESC[C@@H](NC(=O)C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccc(F)cc1F
InChIInChI=1S/C23H27F2N3O/c1-18(21-10-9-20(24)16-22(21)25)26-23(29)17-28-14-12-27(13-15-28)11-5-8-19-6-3-2-4-7-19/h2-10,16,18H,11-15,17H2,1H3,(H,26,29)/p+2/b8-5+/t18-/m1/s1
InChIKeyMKLQPVPYUALSJB-KRZKXXONSA-P
MW401.50 g/mol
LogP0.64
Rot. Bonds7

About N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide

N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8544764) has the molecular formula C23H29F2N3O+2 and a molecular weight of 401.50 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8544764
Molecular FormulaC23H29F2N3O+2
Molecular Weight401.50 g/mol
Exact Mass401.23
IUPAC NameN-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
SMILESC[C@@H](NC(=O)C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccc(F)cc1F
InChIInChI=1S/C23H27F2N3O/c1-18(21-10-9-20(24)16-22(21)25)26-23(29)17-28-14-12-27(13-15-28)11-5-8-19-6-3-2-4-7-19/h2-10,16,18H,11-15,17H2,1H3,(H,26,29)/p+2/b8-5+/t18-/m1/s1
InChIKeyMKLQPVPYUALSJB-KRZKXXONSA-P
XLogP0.64
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(1S)-1-naphthalen-1-ylethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8621819
N-[1-(2,4-difluorophenyl)ethyl]-2-[(E)-3-phenylprop-2-enyl]sulfinylacetamide
CID 42948520
N-(2-methylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8545325
(2R)-N-ethyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]propanamide
CID 8621880
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529056
1-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8557038
methyl (2S)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
CID 8621703
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-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436447
ethyl 4-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8544178
methyl (2R,3S)-3-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
CID 8621746
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide
CID 9429425

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide (CID 8544764) is N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide is C[C@@H](NC(=O)C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccc(F)cc1F.
What is the InChIKey of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is MKLQPVPYUALSJB-KRZKXXONSA-P. The full InChI is InChI=1S/C23H27F2N3O/c1-18(21-10-9-20(24)16-22(21)25)26-23(29)17-28-14-12-27(13-15-28)11-5-8-19-6-3-2-4-7-19/h2-10,16,18H,11-15,17H2,1H3,(H,26,29)/p+2/b8-5+/t18-/m1/s1.
What are the key properties of N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 401.50 g/mol, XLogP of 0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8544764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).