(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide

C20H24FN4O3+ — CID 7390067

IUPAC(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23FN4O3/c1-14-13-18(25(27)28)7-8-19(14)22-20(26)15(2)23-9-11-24(12-10-23)17-5-3-16(21)4-6-17/h3-8,13,15H,9-12H2,1-2H3,(H,22,26)/p+1/t15-/m1/s1
InChIKeySUSIVRBGCIWNQM-OAHLLOKOSA-O
MW387.44 g/mol
LogP1.77
Rot. Bonds5

About (2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide

(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide (PubChem CID 7390067) has the molecular formula C20H24FN4O3+ and a molecular weight of 387.44 g/mol. Its IUPAC name is (2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
PubChem CID7390067
Molecular FormulaC20H24FN4O3+
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23FN4O3/c1-14-13-18(25(27)28)7-8-19(14)22-20(26)15(2)23-9-11-24(12-10-23)17-5-3-16(21)4-6-17/h3-8,13,15H,9-12H2,1-2H3,(H,22,26)/p+1/t15-/m1/s1
InChIKeySUSIVRBGCIWNQM-OAHLLOKOSA-O
XLogP1.77
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 2518469
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9431499
(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
(2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 7774728
(2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8725383
(2R)-N-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 9431310
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2368536
N-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 8590909
(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 2508308
(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2512145
1-[bis(4-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7150190

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide?
The IUPAC name of (2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide (CID 7390067) is (2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide?
The canonical SMILES for (2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)[NH+]1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide?
The InChIKey is SUSIVRBGCIWNQM-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H23FN4O3/c1-14-13-18(25(27)28)7-8-19(14)22-20(26)15(2)23-9-11-24(12-10-23)17-5-3-16(21)4-6-17/h3-8,13,15H,9-12H2,1-2H3,(H,22,26)/p+1/t15-/m1/s1.
What are the key properties of (2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide?
(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide has a molecular weight of 387.44 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide is sourced from PubChem (CID 7390067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).