2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C17H20F3N3O4 — CID 9367838

IUPAC2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)NCC(F)(F)F
InChIInChI=1S/C17H20F3N3O4/c18-17(19,20)11-21-15(24)9-22-5-7-23(8-6-22)16(25)14-10-26-12-3-1-2-4-13(12)27-14/h1-4,14H,5-11H2,(H,21,24)/t14-/m1/s1
InChIKeyINYXQPFJUYRCNJ-CQSZACIVSA-N
MW387.36 g/mol
LogP0.65
Rot. Bonds4

About 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 9367838) has the molecular formula C17H20F3N3O4 and a molecular weight of 387.36 g/mol. Its IUPAC name is 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID9367838
Molecular FormulaC17H20F3N3O4
Molecular Weight387.36 g/mol
Exact Mass387.14
IUPAC Name2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)NCC(F)(F)F
InChIInChI=1S/C17H20F3N3O4/c18-17(19,20)11-21-15(24)9-22-5-7-23(8-6-22)16(25)14-10-26-12-3-1-2-4-13(12)27-14/h1-4,14H,5-11H2,(H,21,24)/t14-/m1/s1
InChIKeyINYXQPFJUYRCNJ-CQSZACIVSA-N
XLogP0.65
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9368541
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 9368447
N'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide
CID 8710993
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 47006358
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 18088367
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9367930
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 9368491
N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide
CID 47006356
N-(3,4-difluorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide
CID 42883635
N-(3-acetamidophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide
CID 43012142
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 9368272
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9368332

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 9367838) is 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)NCC(F)(F)F.
What is the InChIKey of 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is INYXQPFJUYRCNJ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20F3N3O4/c18-17(19,20)11-21-15(24)9-22-5-7-23(8-6-22)16(25)14-10-26-12-3-1-2-4-13(12)27-14/h1-4,14H,5-11H2,(H,21,24)/t14-/m1/s1.
What are the key properties of 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 387.36 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 9367838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).