N-[[(2R)-4-(3-fluoro-4-piperazin-1-ylphenyl)-5-oxo-2H-furan-2-yl]methyl]acetamide

C17H20FN3O3 — CID 139816096

IUPACN-[[(2R)-4-(3-fluoro-4-piperazin-1-ylphenyl)-5-oxo-2H-furan-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1C=C(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H20FN3O3/c1-11(22)20-10-13-9-14(17(23)24-13)12-2-3-16(15(18)8-12)21-6-4-19-5-7-21/h2-3,8-9,13,19H,4-7,10H2,1H3,(H,20,22)/t13-/m1/s1
InChIKeyYTXHYAWENTWUCX-CYBMUJFWSA-N
MW333.36 g/mol
LogP0.68
Rot. Bonds4

About N-[[(2R)-4-(3-fluoro-4-piperazin-1-ylphenyl)-5-oxo-2H-furan-2-yl]methyl]acetamide

N-[[(2R)-4-(3-fluoro-4-piperazin-1-ylphenyl)-5-oxo-2H-furan-2-yl]methyl]acetamide (PubChem CID 139816096) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is N-[[(2R)-4-(3-fluoro-4-piperazin-1-ylphenyl)-5-oxo-2H-furan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2R)-4-(3-fluoro-4-piperazin-1-ylphenyl)-5-oxo-2H-furan-2-yl]methyl]acetamide
PubChem CID139816096
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC NameN-[[(2R)-4-(3-fluoro-4-piperazin-1-ylphenyl)-5-oxo-2H-furan-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1C=C(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H20FN3O3/c1-11(22)20-10-13-9-14(17(23)24-13)12-2-3-16(15(18)8-12)21-6-4-19-5-7-21/h2-3,8-9,13,19H,4-7,10H2,1H3,(H,20,22)/t13-/m1/s1
InChIKeyYTXHYAWENTWUCX-CYBMUJFWSA-N
XLogP0.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

N-[[(2R)-4-[4-(4-benzylpiperazin-1-yl)-3-fluorophenyl]-5-oxo-2H-furan-2-yl]methyl]acetamide
CID 67652353
N-[[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxo-2H-furan-2-yl]methyl]acetamide
CID 139816106
N-[[3-[3-fluoro-4-(3-fluoro-4-piperazin-1-ylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68938305
N-[[(2R)-4-[3-fluoro-4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-oxo-2H-furan-2-yl]methyl]acetamide
CID 22949497
N-(3-fluoro-4-piperazin-1-ylphenyl)acetamide
CID 20785639
N-[[(5S)-3-[3-fluoro-4-(6-hydroxy-1,4-diazepan-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 73056504
[2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate
CID 67652560
N-[[(5R)-3-(3,4-difluoro-5-piperazin-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 10882302
N-[[(5S)-3-[4-[1-(1,4-diazepane-1-carbonyl)-1,2,5-triazepan-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 24757770
[2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]-1,2,3,6-tetrahydropyridin-6-yl]-2-oxoethyl] acetate
CID 67589401
ethane;N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 143585924
N-[[(5S)-3-[4-(1-benzoyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 24757581

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-4-(3-fluoro-4-piperazin-1-ylphenyl)-5-oxo-2H-furan-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2R)-4-(3-fluoro-4-piperazin-1-ylphenyl)-5-oxo-2H-furan-2-yl]methyl]acetamide (CID 139816096) is N-[[(2R)-4-(3-fluoro-4-piperazin-1-ylphenyl)-5-oxo-2H-furan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2R)-4-(3-fluoro-4-piperazin-1-ylphenyl)-5-oxo-2H-furan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2R)-4-(3-fluoro-4-piperazin-1-ylphenyl)-5-oxo-2H-furan-2-yl]methyl]acetamide is CC(=O)NC[C@H]1C=C(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(2R)-4-(3-fluoro-4-piperazin-1-ylphenyl)-5-oxo-2H-furan-2-yl]methyl]acetamide?
The InChIKey is YTXHYAWENTWUCX-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20FN3O3/c1-11(22)20-10-13-9-14(17(23)24-13)12-2-3-16(15(18)8-12)21-6-4-19-5-7-21/h2-3,8-9,13,19H,4-7,10H2,1H3,(H,20,22)/t13-/m1/s1.
What are the key properties of N-[[(2R)-4-(3-fluoro-4-piperazin-1-ylphenyl)-5-oxo-2H-furan-2-yl]methyl]acetamide?
N-[[(2R)-4-(3-fluoro-4-piperazin-1-ylphenyl)-5-oxo-2H-furan-2-yl]methyl]acetamide has a molecular weight of 333.36 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-4-(3-fluoro-4-piperazin-1-ylphenyl)-5-oxo-2H-furan-2-yl]methyl]acetamide is sourced from PubChem (CID 139816096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).