N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2,6-difluorobenzamide

C21H25F2N3O3+2 — CID 7285917

IUPACN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2,6-difluorobenzamide
SMILESC[NH+]1CC[NH+]([C@H](CNC(=O)c2c(F)cccc2F)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H23F2N3O3/c1-25-7-9-26(10-8-25)17(14-5-6-18-19(11-14)29-13-28-18)12-24-21(27)20-15(22)3-2-4-16(20)23/h2-6,11,17H,7-10,12-13H2,1H3,(H,24,27)/p+2/t17-/m1/s1
InChIKeyRUQOIRPIKHMHJM-QGZVFWFLSA-P
MW405.45 g/mol
LogP-0.42
Rot. Bonds5

About N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2,6-difluorobenzamide

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2,6-difluorobenzamide (PubChem CID 7285917) has the molecular formula C21H25F2N3O3+2 and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2,6-difluorobenzamide
PubChem CID7285917
Molecular FormulaC21H25F2N3O3+2
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2,6-difluorobenzamide
SMILESC[NH+]1CC[NH+]([C@H](CNC(=O)c2c(F)cccc2F)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H23F2N3O3/c1-25-7-9-26(10-8-25)17(14-5-6-18-19(11-14)29-13-28-18)12-24-21(27)20-15(22)3-2-4-16(20)23/h2-6,11,17H,7-10,12-13H2,1H3,(H,24,27)/p+2/t17-/m1/s1
InChIKeyRUQOIRPIKHMHJM-QGZVFWFLSA-P
XLogP-0.42
TPSA56.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
CID 7285628
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide
CID 7285932
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-nitrobenzamide
CID 7285909
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3,4-dimethylbenzamide
CID 7285948
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-methoxybenzamide
CID 7285887
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide
CID 7285695
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2,6-difluorobenzamide
CID 7285631
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
CID 7496714
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2,6-difluorobenzamide
CID 18574716
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide
CID 7178014
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,6-difluorobenzamide
CID 92693432
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]thiophene-2-sulfonamide
CID 7285998

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2,6-difluorobenzamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2,6-difluorobenzamide (CID 7285917) is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2,6-difluorobenzamide is C[NH+]1CC[NH+]([C@H](CNC(=O)c2c(F)cccc2F)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2,6-difluorobenzamide?
The InChIKey is RUQOIRPIKHMHJM-QGZVFWFLSA-P. The full InChI is InChI=1S/C21H23F2N3O3/c1-25-7-9-26(10-8-25)17(14-5-6-18-19(11-14)29-13-28-18)12-24-21(27)20-15(22)3-2-4-16(20)23/h2-6,11,17H,7-10,12-13H2,1H3,(H,24,27)/p+2/t17-/m1/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2,6-difluorobenzamide?
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2,6-difluorobenzamide has a molecular weight of 405.45 g/mol, XLogP of -0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2,6-difluorobenzamide is sourced from PubChem (CID 7285917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).