4-fluoro-N-[2-[4-[(2S)-2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide

C22H26FN3O3 — CID 68612417

IUPAC4-fluoro-N-[2-[4-[(2S)-2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide
SMILESC[C@H]1COc2c(cccc2N2CCN(CCNC(=O)c3ccc(F)cc3)CC2)O1
InChIInChI=1S/C22H26FN3O3/c1-16-15-28-21-19(3-2-4-20(21)29-16)26-13-11-25(12-14-26)10-9-24-22(27)17-5-7-18(23)8-6-17/h2-8,16H,9-15H2,1H3,(H,24,27)/t16-/m0/s1
InChIKeyLLSNKKFUCKLJKV-INIZCTEOSA-N
MW399.47 g/mol
LogP2.54
Rot. Bonds5

About 4-fluoro-N-[2-[4-[(2S)-2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide

4-fluoro-N-[2-[4-[(2S)-2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide (PubChem CID 68612417) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-fluoro-N-[2-[4-[(2S)-2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[4-[(2S)-2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide
PubChem CID68612417
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name4-fluoro-N-[2-[4-[(2S)-2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide
SMILESC[C@H]1COc2c(cccc2N2CCN(CCNC(=O)c3ccc(F)cc3)CC2)O1
InChIInChI=1S/C22H26FN3O3/c1-16-15-28-21-19(3-2-4-20(21)29-16)26-13-11-25(12-14-26)10-9-24-22(27)17-5-7-18(23)8-6-17/h2-8,16H,9-15H2,1H3,(H,24,27)/t16-/m0/s1
InChIKeyLLSNKKFUCKLJKV-INIZCTEOSA-N
XLogP2.54
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 10430183
(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;4-fluoro-N-[2-[4-[(2R)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide
CID 24779792
4-fluoro-N-[2-[4-[2-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[4-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]butyl]benzamide;4-fluoro-N-[2-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[2-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[3-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]benzamide;4-fluoro-N-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propyl]benzamide;N-[2-[4-(2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide
CID 158258831
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide
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N-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200423
4-fluoro-N-(2-piperazin-1-ylethyl)benzamide
CID 10753244
4-fluoro-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]benzamide
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4-butoxy-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 42267156
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-(phenylcarbamoylamino)benzamide
CID 39052757

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[4-[(2S)-2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[2-[4-[(2S)-2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide (CID 68612417) is 4-fluoro-N-[2-[4-[(2S)-2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-[4-[(2S)-2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-[4-[(2S)-2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide is C[C@H]1COc2c(cccc2N2CCN(CCNC(=O)c3ccc(F)cc3)CC2)O1.
What is the InChIKey of 4-fluoro-N-[2-[4-[(2S)-2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide?
The InChIKey is LLSNKKFUCKLJKV-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-16-15-28-21-19(3-2-4-20(21)29-16)26-13-11-25(12-14-26)10-9-24-22(27)17-5-7-18(23)8-6-17/h2-8,16H,9-15H2,1H3,(H,24,27)/t16-/m0/s1.
What are the key properties of 4-fluoro-N-[2-[4-[(2S)-2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide?
4-fluoro-N-[2-[4-[(2S)-2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide has a molecular weight of 399.47 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[4-[(2S)-2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 68612417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).