2-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-N-(2,6-difluorophenyl)propanamide

C22H21F2N3O3 — CID 46406446

IUPAC2-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-N-(2,6-difluorophenyl)propanamide
SMILESCC(C(=O)Nc1c(F)cccc1F)N1CCN(C(=O)c2cc3ccccc3o2)CC1
InChIInChI=1S/C22H21F2N3O3/c1-14(21(28)25-20-16(23)6-4-7-17(20)24)26-9-11-27(12-10-26)22(29)19-13-15-5-2-3-8-18(15)30-19/h2-8,13-14H,9-12H2,1H3,(H,25,28)
InChIKeyFPAPXLOWQAUBIK-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.50
Rot. Bonds4

About 2-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-N-(2,6-difluorophenyl)propanamide

2-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-N-(2,6-difluorophenyl)propanamide (PubChem CID 46406446) has the molecular formula C22H21F2N3O3 and a molecular weight of 413.42 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-N-(2,6-difluorophenyl)propanamide.

Molecular Properties

Compound Name2-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-N-(2,6-difluorophenyl)propanamide
PubChem CID46406446
Molecular FormulaC22H21F2N3O3
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC Name2-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-N-(2,6-difluorophenyl)propanamide
SMILESCC(C(=O)Nc1c(F)cccc1F)N1CCN(C(=O)c2cc3ccccc3o2)CC1
InChIInChI=1S/C22H21F2N3O3/c1-14(21(28)25-20-16(23)6-4-7-17(20)24)26-9-11-27(12-10-26)22(29)19-13-15-5-2-3-8-18(15)30-19/h2-8,13-14H,9-12H2,1H3,(H,25,28)
InChIKeyFPAPXLOWQAUBIK-UHFFFAOYSA-N
XLogP3.50
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 46406423
1-benzofuran-2-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2575317
1-benzofuran-2-yl-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7640327
ethyl 4-(1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 6457707
1-benzofuran-2-yl-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 8718398
[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 166230750
N-(2-amino-6-fluorophenyl)-1-benzofuran-2-carboxamide
CID 81315294
(2R)-N-(2,6-difluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 9459314
(2S)-N-(2,6-dimethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]propanamide
CID 9431836
(2S)-N-[(2-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]propanamide
CID 37377039
(2R)-N-(2,6-difluorophenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
CID 9460053
1-benzofuran-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248546

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-N-(2,6-difluorophenyl)propanamide?
The IUPAC name of 2-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-N-(2,6-difluorophenyl)propanamide (CID 46406446) is 2-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-N-(2,6-difluorophenyl)propanamide.
What is the SMILES notation for 2-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-N-(2,6-difluorophenyl)propanamide?
The canonical SMILES for 2-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-N-(2,6-difluorophenyl)propanamide is CC(C(=O)Nc1c(F)cccc1F)N1CCN(C(=O)c2cc3ccccc3o2)CC1.
What is the InChIKey of 2-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-N-(2,6-difluorophenyl)propanamide?
The InChIKey is FPAPXLOWQAUBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3/c1-14(21(28)25-20-16(23)6-4-7-17(20)24)26-9-11-27(12-10-26)22(29)19-13-15-5-2-3-8-18(15)30-19/h2-8,13-14H,9-12H2,1H3,(H,25,28).
What are the key properties of 2-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-N-(2,6-difluorophenyl)propanamide?
2-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-N-(2,6-difluorophenyl)propanamide has a molecular weight of 413.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-N-(2,6-difluorophenyl)propanamide is sourced from PubChem (CID 46406446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).