(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide

C22H25FN3O4+ — CID 9357190

IUPAC(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1)[NH+]1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C22H24FN3O4/c1-15(21(27)24-17-8-6-16(23)7-9-17)25-10-12-26(13-11-25)22(28)20-14-29-18-4-2-3-5-19(18)30-20/h2-9,15,20H,10-14H2,1H3,(H,24,27)/p+1/t15-,20-/m1/s1
InChIKeyTVYBGSGADHWYPG-FOIQADDNSA-O
MW414.46 g/mol
LogP0.72
Rot. Bonds4

About (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide

(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide (PubChem CID 9357190) has the molecular formula C22H25FN3O4+ and a molecular weight of 414.46 g/mol. Its IUPAC name is (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide
PubChem CID9357190
Molecular FormulaC22H25FN3O4+
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1)[NH+]1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C22H24FN3O4/c1-15(21(27)24-17-8-6-16(23)7-9-17)25-10-12-26(13-11-25)22(28)20-14-29-18-4-2-3-5-19(18)30-20/h2-9,15,20H,10-14H2,1H3,(H,24,27)/p+1/t15-,20-/m1/s1
InChIKeyTVYBGSGADHWYPG-FOIQADDNSA-O
XLogP0.72
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide
CID 9348892
(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide
CID 9348890
(2S)-N-cyclopropyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanamide
CID 8710984
methyl N-[(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanoyl]carbamate
CID 8687793
(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
CID 9368007
(2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 25481810
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 42901768
(2S)-N-(2,5-difluorophenyl)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide
CID 34897028
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 9104009
(2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide
CID 9357159
4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8655688
4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8655689

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide (CID 9357190) is (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide is C[C@H](C(=O)Nc1ccc(F)cc1)[NH+]1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1.
What is the InChIKey of (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide?
The InChIKey is TVYBGSGADHWYPG-FOIQADDNSA-O. The full InChI is InChI=1S/C22H24FN3O4/c1-15(21(27)24-17-8-6-16(23)7-9-17)25-10-12-26(13-11-25)22(28)20-14-29-18-4-2-3-5-19(18)30-20/h2-9,15,20H,10-14H2,1H3,(H,24,27)/p+1/t15-,20-/m1/s1.
What are the key properties of (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide?
(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide has a molecular weight of 414.46 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 9357190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).