N-[[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]acetamide

C20H25FN4O3 — CID 67654629

IUPACN-[[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CC(c2ccc(N3CCN(CCC#N)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H25FN4O3/c1-14(26)23-13-16-12-17(20(27)28-16)15-3-4-19(18(21)11-15)25-9-7-24(8-10-25)6-2-5-22/h3-4,11,16-17H,2,6-10,12-13H2,1H3,(H,23,26)/t16-,17?/m1/s1
InChIKeyDGVIPTOPBDEULK-TZHYSIJRSA-N
MW388.44 g/mol
LogP1.40
Rot. Bonds6

About N-[[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]acetamide

N-[[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]acetamide (PubChem CID 67654629) has the molecular formula C20H25FN4O3 and a molecular weight of 388.44 g/mol. Its IUPAC name is N-[[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]acetamide
PubChem CID67654629
Molecular FormulaC20H25FN4O3
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC NameN-[[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CC(c2ccc(N3CCN(CCC#N)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H25FN4O3/c1-14(26)23-13-16-12-17(20(27)28-16)15-3-4-19(18(21)11-15)25-9-7-24(8-10-25)6-2-5-22/h3-4,11,16-17H,2,6-10,12-13H2,1H3,(H,23,26)/t16-,17?/m1/s1
InChIKeyDGVIPTOPBDEULK-TZHYSIJRSA-N
XLogP1.40
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(4R)-4-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-5-oxooxolan-2-yl]methyl]acetamide
CID 139816110
N-[[3-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462595
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
3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(hydroxymethyl)oxolan-2-one
CID 67654569
N-[[(5S)-3-[3-fluoro-4-[4-[[5-(methylaminomethyl)furan-2-yl]methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 146575781
N-[[4-(4-iodophenyl)-5-oxooxolan-2-yl]methyl]acetamide
CID 18318549
N-[[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxo-2H-furan-2-yl]methyl]acetamide
CID 139816106
N-[[4-(3-fluoro-4-morpholin-4-ylphenyl)-5-oxopyrrolidin-2-yl]methyl]acetamide
CID 141247804
N-[[3-[4-(3-cyanopyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67132306
N-[[(5S)-3-[4-[(3S)-3-cyanopyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44610035
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
N-[[3-[3-fluoro-4-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 20726142

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]acetamide (CID 67654629) is N-[[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]acetamide is CC(=O)NC[C@H]1CC(c2ccc(N3CCN(CCC#N)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]acetamide?
The InChIKey is DGVIPTOPBDEULK-TZHYSIJRSA-N. The full InChI is InChI=1S/C20H25FN4O3/c1-14(26)23-13-16-12-17(20(27)28-16)15-3-4-19(18(21)11-15)25-9-7-24(8-10-25)6-2-5-22/h3-4,11,16-17H,2,6-10,12-13H2,1H3,(H,23,26)/t16-,17?/m1/s1.
What are the key properties of N-[[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]acetamide?
N-[[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]acetamide has a molecular weight of 388.44 g/mol, XLogP of 1.40, 6 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-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 67654629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).