2-[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide

C20H32FN3O+2 — CID 9442923

IUPAC2-[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)C[NH+]1CC[NH+](Cc2ccccc2F)CC1
InChIInChI=1S/C20H30FN3O/c1-16-6-2-5-9-19(16)22-20(25)15-24-12-10-23(11-13-24)14-17-7-3-4-8-18(17)21/h3-4,7-8,16,19H,2,5-6,9-15H2,1H3,(H,22,25)/p+2/t16-,19+/m1/s1
InChIKeyFHBCBAQUONPDOA-APWZRJJASA-P
MW349.49 g/mol
LogP-0.20
Rot. Bonds5

About 2-[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide

2-[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide (PubChem CID 9442923) has the molecular formula C20H32FN3O+2 and a molecular weight of 349.49 g/mol. Its IUPAC name is 2-[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
PubChem CID9442923
Molecular FormulaC20H32FN3O+2
Molecular Weight349.49 g/mol
Exact Mass349.25
IUPAC Name2-[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)C[NH+]1CC[NH+](Cc2ccccc2F)CC1
InChIInChI=1S/C20H30FN3O/c1-16-6-2-5-9-19(16)22-20(25)15-24-12-10-23(11-13-24)14-17-7-3-4-8-18(17)21/h3-4,7-8,16,19H,2,5-6,9-15H2,1H3,(H,22,25)/p+2/t16-,19+/m1/s1
InChIKeyFHBCBAQUONPDOA-APWZRJJASA-P
XLogP-0.20
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze 2-[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide with MolForge

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Related Compounds

2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 9436251
(2-fluorophenyl)methyl-methyl-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 8709235
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8744449
N-[(1S,2R)-2-methylcyclohexyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8519842
2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 7224248
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 11933131
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 8747636
2-(2-chlorophenyl)-N-(2-methylcyclohexyl)acetamide
CID 51166113
(2R)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11943835
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 11932693
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8687877
2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 8691283

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide (CID 9442923) is 2-[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide is C[C@@H]1CCCC[C@@H]1NC(=O)C[NH+]1CC[NH+](Cc2ccccc2F)CC1.
What is the InChIKey of 2-[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
The InChIKey is FHBCBAQUONPDOA-APWZRJJASA-P. The full InChI is InChI=1S/C20H30FN3O/c1-16-6-2-5-9-19(16)22-20(25)15-24-12-10-23(11-13-24)14-17-7-3-4-8-18(17)21/h3-4,7-8,16,19H,2,5-6,9-15H2,1H3,(H,22,25)/p+2/t16-,19+/m1/s1.
What are the key properties of 2-[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
2-[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide has a molecular weight of 349.49 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 9442923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).