N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide

C21H31FN4O2 — CID 94078074

IUPACN-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
SMILESCCN1CCC[C@@H]1CN(CCC(=O)N1CCNCC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H31FN4O2/c1-2-24-12-3-4-19(24)16-26(21(28)17-5-7-18(22)8-6-17)13-9-20(27)25-14-10-23-11-15-25/h5-8,19,23H,2-4,9-16H2,1H3/t19-/m1/s1
InChIKeyFIWJZEJSOUYBSG-LJQANCHMSA-N
MW390.50 g/mol
LogP1.57
Rot. Bonds7

About N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide

N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide (PubChem CID 94078074) has the molecular formula C21H31FN4O2 and a molecular weight of 390.50 g/mol. Its IUPAC name is N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide.

Molecular Properties

Compound NameN-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
PubChem CID94078074
Molecular FormulaC21H31FN4O2
Molecular Weight390.50 g/mol
Exact Mass390.24
IUPAC NameN-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
SMILESCCN1CCC[C@@H]1CN(CCC(=O)N1CCNCC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H31FN4O2/c1-2-24-12-3-4-19(24)16-26(21(28)17-5-7-18(22)8-6-17)13-9-20(27)25-14-10-23-11-15-25/h5-8,19,23H,2-4,9-16H2,1H3/t19-/m1/s1
InChIKeyFIWJZEJSOUYBSG-LJQANCHMSA-N
XLogP1.57
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 94078088
N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 46323120
3-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 46323117
4-acetamido-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 92501974
4-fluoro-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779448
4-ethoxy-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779414
4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2S)-2-phenylpropyl]benzamide
CID 94078053
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 92723611
4-bromo-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 92723683
4-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 92746827
4-bromo-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 93057932
3,4-difluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 92501839

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The IUPAC name of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide (CID 94078074) is N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide.
What is the SMILES notation for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The canonical SMILES for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide is CCN1CCC[C@@H]1CN(CCC(=O)N1CCNCC1)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The InChIKey is FIWJZEJSOUYBSG-LJQANCHMSA-N. The full InChI is InChI=1S/C21H31FN4O2/c1-2-24-12-3-4-19(24)16-26(21(28)17-5-7-18(22)8-6-17)13-9-20(27)25-14-10-23-11-15-25/h5-8,19,23H,2-4,9-16H2,1H3/t19-/m1/s1.
What are the key properties of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide has a molecular weight of 390.50 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide is sourced from PubChem (CID 94078074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).