(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide

C22H36FN3O2+2 — CID 9436385

IUPAC(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+]([C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)CC1
InChIInChI=1S/C22H34FN3O2/c1-16-6-4-5-7-20(16)24-22(27)17(2)26-12-10-25(11-13-26)15-18-14-19(23)8-9-21(18)28-3/h8-9,14,16-17,20H,4-7,10-13,15H2,1-3H3,(H,24,27)/p+2/t16-,17-,20-/m1/s1
InChIKeyQTDISMPQFVIBJW-MBOZVWFJSA-P
MW393.55 g/mol
LogP0.20
Rot. Bonds6

About (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide

(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide (PubChem CID 9436385) has the molecular formula C22H36FN3O2+2 and a molecular weight of 393.55 g/mol. Its IUPAC name is (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
PubChem CID9436385
Molecular FormulaC22H36FN3O2+2
Molecular Weight393.55 g/mol
Exact Mass393.28
IUPAC Name(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+]([C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)CC1
InChIInChI=1S/C22H34FN3O2/c1-16-6-4-5-7-20(16)24-22(27)17(2)26-12-10-25(11-13-26)15-18-14-19(23)8-9-21(18)28-3/h8-9,14,16-17,20H,4-7,10-13,15H2,1-3H3,(H,24,27)/p+2/t16-,17-,20-/m1/s1
InChIKeyQTDISMPQFVIBJW-MBOZVWFJSA-P
XLogP0.20
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 9436251
(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide
CID 9436301
(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9436297
(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide
CID 9436379
(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 8966497
(2R)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11943835
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 8719741
2-(2-bromo-4-fluorophenoxy)-N-(2-methylcyclohexyl)propanamide
CID 42990445
(2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11943813
2-(5-chloro-2-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9084409
(2S)-N-cyclopentyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9257102
2-[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 9442923

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide?
The IUPAC name of (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide (CID 9436385) is (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide.
What is the SMILES notation for (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide?
The canonical SMILES for (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide is COc1ccc(F)cc1C[NH+]1CC[NH+]([C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)CC1.
What is the InChIKey of (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide?
The InChIKey is QTDISMPQFVIBJW-MBOZVWFJSA-P. The full InChI is InChI=1S/C22H34FN3O2/c1-16-6-4-5-7-20(16)24-22(27)17(2)26-12-10-25(11-13-26)15-18-14-19(23)8-9-21(18)28-3/h8-9,14,16-17,20H,4-7,10-13,15H2,1-3H3,(H,24,27)/p+2/t16-,17-,20-/m1/s1.
What are the key properties of (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide?
(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide has a molecular weight of 393.55 g/mol, XLogP of 0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide is sourced from PubChem (CID 9436385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).