N-[4-(difluoromethoxy)phenyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide

C22H27F2N3O2+2 — CID 8545287

IUPACN-[4-(difluoromethoxy)phenyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
SMILESO=C(C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C22H25F2N3O2/c23-22(24)29-20-10-8-19(9-11-20)25-21(28)17-27-15-13-26(14-16-27)12-4-7-18-5-2-1-3-6-18/h1-11,22H,12-17H2,(H,25,28)/p+2/b7-4+
InChIKeyDNAZJRNAGGFFKK-QPJJXVBHSA-P
MW403.47 g/mol
LogP0.72
Rot. Bonds8

About N-[4-(difluoromethoxy)phenyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide

N-[4-(difluoromethoxy)phenyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8545287) has the molecular formula C22H27F2N3O2+2 and a molecular weight of 403.47 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8545287
Molecular FormulaC22H27F2N3O2+2
Molecular Weight403.47 g/mol
Exact Mass403.21
IUPAC NameN-[4-(difluoromethoxy)phenyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
SMILESO=C(C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C22H25F2N3O2/c23-22(24)29-20-10-8-19(9-11-20)25-21(28)17-27-15-13-26(14-16-27)12-4-7-18-5-2-1-3-6-18/h1-11,22H,12-17H2,(H,25,28)/p+2/b7-4+
InChIKeyDNAZJRNAGGFFKK-QPJJXVBHSA-P
XLogP0.72
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-fluorophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 6263004
N-(3,4-diethoxyphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544440
N-(3-ethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8545164
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544276
methyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742588
ethyl 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932294
N-[4-(difluoromethoxy)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930997
2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8544729
methyl (2R,3S)-3-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
CID 8621746
methyl (2S)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
CID 8621703
N-[4-(difluoromethoxy)phenyl]-3,3-diphenylpropanamide
CID 7941321
(2R)-N-ethyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]propanamide
CID 8621880

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide (CID 8545287) is N-[4-(difluoromethoxy)phenyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide is O=C(C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is DNAZJRNAGGFFKK-QPJJXVBHSA-P. The full InChI is InChI=1S/C22H25F2N3O2/c23-22(24)29-20-10-8-19(9-11-20)25-21(28)17-27-15-13-26(14-16-27)12-4-7-18-5-2-1-3-6-18/h1-11,22H,12-17H2,(H,25,28)/p+2/b7-4+.
What are the key properties of N-[4-(difluoromethoxy)phenyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
N-[4-(difluoromethoxy)phenyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 403.47 g/mol, XLogP of 0.72, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8545287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).