(2R)-N-(3,4-difluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide

C20H24F2N3O2+ — CID 9461926

IUPAC(2R)-N-(3,4-difluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCOc1ccc(N2CC[NH+]([C@H](C)C(=O)Nc3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C20H23F2N3O2/c1-14(20(26)23-15-3-8-18(21)19(22)13-15)24-9-11-25(12-10-24)16-4-6-17(27-2)7-5-16/h3-8,13-14H,9-12H2,1-2H3,(H,23,26)/p+1/t14-/m1/s1
InChIKeyQWVDJHXLJMCLRB-CQSZACIVSA-O
MW376.43 g/mol
LogP1.71
Rot. Bonds5

About (2R)-N-(3,4-difluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide

(2R)-N-(3,4-difluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 9461926) has the molecular formula C20H24F2N3O2+ and a molecular weight of 376.43 g/mol. Its IUPAC name is (2R)-N-(3,4-difluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3,4-difluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID9461926
Molecular FormulaC20H24F2N3O2+
Molecular Weight376.43 g/mol
Exact Mass376.18
IUPAC Name(2R)-N-(3,4-difluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCOc1ccc(N2CC[NH+]([C@H](C)C(=O)Nc3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C20H23F2N3O2/c1-14(20(26)23-15-3-8-18(21)19(22)13-15)24-9-11-25(12-10-24)16-4-6-17(27-2)7-5-16/h3-8,13-14H,9-12H2,1-2H3,(H,23,26)/p+1/t14-/m1/s1
InChIKeyQWVDJHXLJMCLRB-CQSZACIVSA-O
XLogP1.71
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-methoxyphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 9250159
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-(3,4-difluorophenyl)propanamide
CID 9276460
(2S)-N-(2,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461811
(2R)-N-(2,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461808
(2R)-N-(2,6-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461820
(2R)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461849
(2R)-N-(3-fluoro-4-methylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 9461953
N-(3-chloro-4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 18093944
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9431556
(2R)-N-cycloheptyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461962
ethyl 4-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431116
(2S)-N-(3,4-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492913

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3,4-difluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-(3,4-difluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide (CID 9461926) is (2R)-N-(3,4-difluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(3,4-difluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(3,4-difluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide is COc1ccc(N2CC[NH+]([C@H](C)C(=O)Nc3ccc(F)c(F)c3)CC2)cc1.
What is the InChIKey of (2R)-N-(3,4-difluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is QWVDJHXLJMCLRB-CQSZACIVSA-O. The full InChI is InChI=1S/C20H23F2N3O2/c1-14(20(26)23-15-3-8-18(21)19(22)13-15)24-9-11-25(12-10-24)16-4-6-17(27-2)7-5-16/h3-8,13-14H,9-12H2,1-2H3,(H,23,26)/p+1/t14-/m1/s1.
What are the key properties of (2R)-N-(3,4-difluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
(2R)-N-(3,4-difluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 376.43 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3,4-difluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9461926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).