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

C21H21F2N3O4 — CID 42883635

IUPACN-(3,4-difluorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(C(=O)C2COc3ccccc3O2)CC1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H21F2N3O4/c22-15-6-5-14(11-16(15)23)24-20(27)12-25-7-9-26(10-8-25)21(28)19-13-29-17-3-1-2-4-18(17)30-19/h1-6,11,19H,7-10,12-13H2,(H,24,27)
InChIKeyCFPUKIOYSWTUEA-UHFFFAOYSA-N
MW417.41 g/mol
LogP1.89
Rot. Bonds4

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

N-(3,4-difluorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide (PubChem CID 42883635) has the molecular formula C21H21F2N3O4 and a molecular weight of 417.41 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide
PubChem CID42883635
Molecular FormulaC21H21F2N3O4
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC NameN-(3,4-difluorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(C(=O)C2COc3ccccc3O2)CC1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H21F2N3O4/c22-15-6-5-14(11-16(15)23)24-20(27)12-25-7-9-26(10-8-25)21(28)19-13-29-17-3-1-2-4-18(17)30-19/h1-6,11,19H,7-10,12-13H2,(H,24,27)
InChIKeyCFPUKIOYSWTUEA-UHFFFAOYSA-N
XLogP1.89
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(2-fluorophenyl)acetamide
CID 9368491
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
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9367838
N'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide
CID 8710993
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4882812
3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-phenylpropanamide
CID 30101273
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9368541
N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide
CID 47006356
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenoxyphenyl)acetamide
CID 25492304
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 9368281

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide (CID 42883635) is N-(3,4-difluorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide is O=C(CN1CCN(C(=O)C2COc3ccccc3O2)CC1)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide?
The InChIKey is CFPUKIOYSWTUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O4/c22-15-6-5-14(11-16(15)23)24-20(27)12-25-7-9-26(10-8-25)21(28)19-13-29-17-3-1-2-4-18(17)30-19/h1-6,11,19H,7-10,12-13H2,(H,24,27).
What are the key properties of N-(3,4-difluorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide?
N-(3,4-difluorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide has a molecular weight of 417.41 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 42883635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).