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

C19H21FN4O3 — CID 139816106

IUPACN-[[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxo-2H-furan-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1C=C(c2ccc(N3CCN(CC#N)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H21FN4O3/c1-13(25)22-12-15-11-16(19(26)27-15)14-2-3-18(17(20)10-14)24-8-6-23(5-4-21)7-9-24/h2-3,10-11,15H,5-9,12H2,1H3,(H,22,25)/t15-/m1/s1
InChIKeyPBRWFGGMUUIENQ-OAHLLOKOSA-N
MW372.40 g/mol
LogP0.92
Rot. Bonds5

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

N-[[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxo-2H-furan-2-yl]methyl]acetamide (PubChem CID 139816106) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is N-[[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxo-2H-furan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxo-2H-furan-2-yl]methyl]acetamide
PubChem CID139816106
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC NameN-[[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxo-2H-furan-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1C=C(c2ccc(N3CCN(CC#N)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H21FN4O3/c1-13(25)22-12-15-11-16(19(26)27-15)14-2-3-18(17(20)10-14)24-8-6-23(5-4-21)7-9-24/h2-3,10-11,15H,5-9,12H2,1H3,(H,22,25)/t15-/m1/s1
InChIKeyPBRWFGGMUUIENQ-OAHLLOKOSA-N
XLogP0.92
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', '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-(3-fluoro-4-piperazin-1-ylphenyl)-5-oxo-2H-furan-2-yl]methyl]acetamide
CID 139816096
N-[[3-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462595
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-[[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]acetamide
CID 67654629
2-[4-(2,4-difluorophenyl)piperazin-1-yl]acetonitrile
CID 82116841
[2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate
CID 67652560
N-[[3-[4-[3-(cyanomethyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18700344
N-[[3-[3-fluoro-4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462598
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
N-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10127547
N-[[3-[3-fluoro-4-(3-fluoro-4-piperazin-1-ylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68938305

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxo-2H-furan-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxo-2H-furan-2-yl]methyl]acetamide (CID 139816106) is N-[[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxo-2H-furan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxo-2H-furan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxo-2H-furan-2-yl]methyl]acetamide is CC(=O)NC[C@H]1C=C(c2ccc(N3CCN(CC#N)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxo-2H-furan-2-yl]methyl]acetamide?
The InChIKey is PBRWFGGMUUIENQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-13(25)22-12-15-11-16(19(26)27-15)14-2-3-18(17(20)10-14)24-8-6-23(5-4-21)7-9-24/h2-3,10-11,15H,5-9,12H2,1H3,(H,22,25)/t15-/m1/s1.
What are the key properties of N-[[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxo-2H-furan-2-yl]methyl]acetamide?
N-[[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxo-2H-furan-2-yl]methyl]acetamide has a molecular weight of 372.40 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxo-2H-furan-2-yl]methyl]acetamide is sourced from PubChem (CID 139816106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).